From owner-chemistry@ccl.net Mon Feb 17 00:04:00 2014 From: "Herbert Fruchtl herbert.fruchtl-$-st-andrews.ac.uk" To: CCL Subject: CCL: ICQC shame Message-Id: <-49715-140216182646-29833-8A7PWutEn+Q9E29Nn4SLQw^server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 16 Feb 2014 23:26:01 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl/./st-andrews.ac.uk] For some reason I don't see the sender of this message, so to whom it may concern... On 16/02/14 13:29, ccl ccl.list.rmrmg^gmail.com wrote: > > Sent to CCL by: ccl [ccl.list.rmrmg .. gmail.com] > "Kadir Diri dirikadir[a]gmail.com" wrote: > >> 24 invited speakers and 5 chairs and honorary chairs and does not >> include a single woman. > > The speakers and chairs are from North America, Europe, > China ,South Korea and Japan. There is no single person from Africa, > muslim countries and so on and so forth, discrimination? Since you ask: yes! There's probably an additional issue of lack of funding in some countries, but if you compare the socio-economic, ethnic and gender make-up of the speaker list of one of these high-level conferences to that of an exclusive golf club, you will find a high level of correlation. The organisers of this conference have obviously overdone it (1), and there may be a smaller pool of women/Africans/Muslims to choose from, but basically it's a group of white/East-Asian men making a choice based on, among other things, who they can relate to and who they find credible, given their own background. It's probably in most cases not conscious, and the reason they find a smaller pool to choose > from is that all applicants have run through a gauntlet of hiring/promotion committees, funding bodies and paper reviewers to get to where they are now. (1) The statistical argument (we chose the best candidate in each field) holds for up to 5, maybe 10, speakers. Beyond this, you are bound to encounter a situation of "they look equally interesting, but we haven't got a woman/African/Middle Eastern yet". You wouldn't bat an eyelid using this argumentation in QM vs MM vs MC. We DO have a responsibility beyond presenting the marginally more interesting science as opposed to the marginally less interesting (which those old white males are going to get wrong anyway). 10 years from now, you may have the choice between 5 male PhD candidates, or 5 males and 5 females. Unless they have found your old CCL posts and decided that they don't want to work in a group of Neanderthals :-). Herbert From owner-chemistry@ccl.net Mon Feb 17 00:38:00 2014 From: "Todd Wipke wipke^ucsc.edu" To: CCL Subject: CCL: Composition of ccl.net? Message-Id: <-49716-140216201754-9268-NqlLObDbIs3EQwL/8R3y5Q.:.server.ccl.net> X-Original-From: Todd Wipke Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sun, 16 Feb 2014 17:17:44 -0800 Mime-Version: 1.0 (1.0) Sent to CCL by: Todd Wipke [wipke[*]ucsc.edu] Could the owner of this list please let us know the gender composition of this list? It might be interesting. Volunteering to serve as chair or conference organizer is an effective way to influence who gets invited. -Todd From owner-chemistry@ccl.net Mon Feb 17 01:14:00 2014 From: "Mike Towler mdt26/./cam.ac.uk" To: CCL Subject: CCL: Quantum Monte Carlo conference - Tuscany, Italy Message-Id: <-49717-140216204655-2626-xiFyMKCToXs3CUpOIXFcjg(a)server.ccl.net> X-Original-From: "Mike Towler" Date: Sun, 16 Feb 2014 20:46:53 -0500 Sent to CCL by: "Mike Towler" [mdt26]*[cam.ac.uk] Quantum Monte Carlo in the Apuan Alps IX ---------------------------------------- Apuan Alps Centre for Physics | TTI Vallico Sotto, Tuscany, Italy Sat 26th July - Sat 2nd August 2014 Organizer : Mike Towler VENUE http://vallico.net/tti/qmcitaa_14/ QMC WEBSITE http://vallico.net/casinoqmc/conferencesworkshops/ POSTER http://www.tcm.phy.cam.ac.uk/~mdt26/posterc14.png Continuing the series of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a ninth International Workshop to discuss the development and application of the continuum quantum Monte Carlo (QMC) method and related topics in quantum chemistry and condensed matter physics. The conference will take place in our 15th Century monastery in the mediaeval high mountain village of Vallico Sotto (located in the Apuan Alps of Tuscany near the beautiful Italian city of Lucca). For many types of problem the accuracy of QMC is much better than that of the more widely-used density functional theory (DFT) and is comparable with or even better than e.g. CCSD(T). Its scaling with number of atoms (quadratic or cubic, under the right circumstances) is much more favourable than that of high-level quantum chemistry - to the extent that it can treat systems of up several thousand electrons. Unlike most other methods, it is also fully capable of exploiting the full power of the largest computers in the world (e.g. the Cambridge CASINO code has been shown to have almost perfect parallel scaling in statistical accumulation on hundreds of thousands of CPU cores). QMC is now used widely in real-world problems of significant complexity; some recent advances and applications to complex energy-relevant materials are reviewed by Lucas Wagner in IJQC 114, 94 (2014). During the meeting all topics related to applications of QMC and/or theory and algorithm development will be welcome, though it is expected that broader topics in the general area will also be discussed. A particular topic of interest is the relationship between QMC and density functional theory. In particular, we hope to look towards obtaining a better understanding of the relative benefits of QMC/DFT in systems and situations where DFT often fails, such as in weakly-interacting systems, strongly-correlated materials, metal-insulator transitions, magnetic properties, and biological systems. Furthermore, it is intended to look into the better integration of DFT and QMC codes. In industrial applications, where users typically require ease-of-use and a graphical user interface, how can we move towards a situation where the user may do e.g. pre-screening of candidate structures with the faster DFT, then press a `Make the Answer Better button' which feeds the relevant wave function files into a QMC programme and spits out reliably accurate energetics for the selected problems. It is also of interest to understand how to `move the atoms' in QMC i.e. how to exploit the power of QMC in cheaper DFT and classical-force-field molecular dynamics calculations (in the context of `embedding methods' or otherwise). Additionally we can look at how to use QMC to develop better exchange-correlation functionals for use in DFT. We therefore warmly encourage the participation of people who may never have a run a QMC simulation in their lives but are nevertheless interested in the topic. The programme is not fixed, and suggestions for alternative discussion topics and other proposals are welcome. The normal format for events at the Apuan Alps Centre for Physics involves formal presentations being restricted to the mornings, with the afternoons left free for relaxed discussion and participation in activities. For the young and vigorous, we organize mountain walks, caving and other healthy outdoor exercise, whilst those not so inclined might enjoy artistic tours, city visits, and gentle country strolls, with all participants reuniting in the evening for relaxed Tuscan dinners in local restaurants. The monastery is a unique venue where the community spirit and magnificent location have inspired memorable meetings in the past. This year's workshop will involve up to 50 people, all accommodated on site and in the village. Many speakers will be specifically invited, but anyone who feels that they have something to contribute and who wishes to attend the event is most welcome to contact the organizer (Mike Towler: mdt26 at cam.ac.uk) for further details. There is no formal charge either for attendance at the conference or accommodation (unless you stay in a commercial hotel). A provisional programmme is available on the website. Further details of previous workshop back to 2005, including photographs, reports, and a complete archive of all the talks presented are available online here: http://vallico.net/casinoqmc/conferencesworkshops/ A quantum Monte carlo summer school will be held at the same venue, beginning the day after the workshop closes. See here for details: http://vallico.net/casinoqmc/summer-schools/ Remember, if it takes billions of determinantal basis functions to represent an unknown wiggly line, it's probably not a very good basis set. There is another way.. Best wishes, Mike Towler PS: I almost hesitate to mention it, but in the current climate I should note that I am well aware that concerned CCL members will likely comb through the records of the nine previous meetings on the topic that I organized at this venue and note that, for example, there was only one tenured female academic (Hi Elif!) at the meeting last year, and only one other in the eight years before that. As the only member of the organizing committee, clearly the buck stops with me. Before everyone sets out to ruin my career, they should note two things: (1) I've managed to do that quite effectively all by myself - the money runs out next year so really there's no need, and (2) Profs. Carter, Gagliardi, and Krylov - and any other suitably qualified and interested female academics - are most welcome to attend, as indeed they always have been. From owner-chemistry@ccl.net Mon Feb 17 01:49:00 2014 From: "Christopher Cramer cramer- -umn.edu" To: CCL Subject: CCL: Computational Chemistry, algorithms, and the people who create them Message-Id: <-49718-140216222456-13856-chKzFRpKWzla0G5wkLXr3g[a]server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Sun, 16 Feb 2014 21:23:46 -0600 Mime-Version: 1.0 (Mac OS X Mail 7.1 \(1827\)) Sent to CCL by: Christopher Cramer [cramer__umn.edu] All, I’ve been a CCL member since 1989 or so. (Is that about right, Jan?) During that time, I have not posted particularly frequently; but, when I’ve felt that I could contribute in a productive way, I’ve done my best to advance our field and assist friends and colleagues by commenting on issues raised in this forum. The recent exchanges about ICQC 2015, focusing on the lack of gender diversity in its original speaker list, and the subsequent back-and-forth as to whether that is a suitable topic for CCL, or even an issue to be concerned about in general, prompts me to this post. Especially, I feel obliged to reply to Jim Kress, in what I hope is a respectful fashion. Jim, you make a living at computational chemistry, i.e., it probably pays your mortgage. Moreover you are a supporter of CCL with actual dollars; thank you for that -- your generosity benefits all of us. As such, I can understand how for you, the value of the forum is in the degree to which it helps you stay on top of the nuts and bolts of the field, and in that regard I hope that my own occasional posts on topics like partial charges, solvation models, etc. have proven useful to you. We’ve also exchanged email outside of CCL, including very recently, in what I hope has always been a cordial fashion. However, I now hope that you will accept that I, as an academic who is charged in part with training the NEXT generation of computational chemists, may have a more expansive view of what is appropriate for CCL than your own. From my point of view, if there is something that is hindering the most efficient progress in our field, even if that “something” might fall into the dreaded area of “social science”, then attempting to address it through CCL is not merely appropriate, it is worthy of advocacy! You (and others) raised the question of whether the selection criteria of the ICQC 2015 organizers was known, whether anyone had contacted them, etc. Actually, one of the organizers posted on a separate mailing list (devoted to molecular dynamics), that the 26 male speakers had been selected from a slate of 27 (evidently, the one woman had failed to respond). He was shocked that anyone might think that inviting 3.8% female speakers might be regarded as inadequate. He went on to note that upon reviewing the end result, he then solicited suggestions from IAQMS members for some remaining speakers, asking in particular for women. Certainly, if _I_ were a woman, I’d be thrilled to know that my chief qualification for a subsequent invitation was not my science, but a desire to achieve gender balance after the “real” speakers were selected. For the record, you can find this post at https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics-news&F=&S=&P=13069 Jim, I’ve trained roughly 100 undergraduate, graduate, and postdoctoral co-workers. I admit that it pains me that I KNOW that the women members of that group will face discrimination that will make it much harder for them to achieve their full potential than will be the case for my former male co-workers. I say that not because I subscribe to a belief in “evil” (as you put it), but rather to an acceptance of the extremely well documented phenomenon of implicit bias. We are all creatures of our culture and, worldwide, there is a culture in science that works against women that reflects hundreds of years of history and tradition. There is a lot of scholarship in this area, but the most recent example was published in PNAS in 2012 and showed that, when presented with resumes for lab managers that were in every way identical except for the name of the fictitious individual, scientists (men AND women) ranked the man significantly more highly than the woman and offered “him” a starting salary significantly higher than that offered to “her”. These weren’t “evil” people, they were just people formed by their own backgrounds and experiences. The PNAS study is available at http://www.pnas.org/content/early/2012/09/14/1211286109 But, let me come back to the bottom line, Jim, which I suspect you consider important. What if it’s a woman who has the next big breakthrough idea that advances our field dramatically? And, what if she can’t get that idea recognized as quickly precisely because implicit bias slows appreciation for her scholarship? You’ll suffer, too, as you won’t be able to offer your clients a service that you otherwise would have become more rapidly aware of. We all like to believe that cream rises to the top, but, in all honesty, “it’s not what you do, it’s who you know” goes a long way in science, too. Aurora Clark has already posted eloquently here on the topic of how proactive steps to increase diversity propagate to the next generation, so I won’t belabor this point. Returning to the specifics, I’ve been around in this field a long time. I think that I can legitimately claim to have earned a certain level of experience to comment. Do I think that the International Academy of Quantum Molecular Science is ridiculously dominated by old white guys? (I say this as an old white guy…) Well, yes, I do. Have I attended ICQC meetings and been struck by the cronyism in the field and the repetitive speakers rosters? Um, yes, I have. Happily, I am at a stage in my career and a level of privilege that I can say suicidal things like this and not. really. give a damn. But the call for a boycott by my colleagues Professors Carter, Gagliardi, and Krylov was not motivated by a one-time gaffe – it followed years and years of frustration, and the ICQC 2015 speakers list was the straw that broke their respective colloquial camels’ backs. You called this entire discussion “politically correct”. Hmm. Politics is the means by which groups of people come to collective decisions. Taken at literal face value, politically correct sounds like a good thing to me. In the United States, once it was politically correct to abolish slavery, provide women voting rights, eliminate school segregation, eliminate anti-miscegenation laws, and, most recently, secure the marriage rights of our gay and lesbian citizens. If advocating for gender equality in science puts me in the same category as earlier advocates for any of those positions, call me proud to have them as compatriots. Some full disclosures: (1) I’m married to one of the three women signatories of the original call for a boycott. I’m ridiculously proud to have her as a partner. (2) As an Associate Dean, my portfolio includes responsibility for trying to increase the representation of women and underrepresented minorities in my college’s graduate students, postdocs, and faculty. I care about that passionately. (3) The ICQC organizer to whom I refer to above is a member of the editorial board for the journal for which I am Editor in Chief. Small world, no? (4) I write posts that are way too long. Sorry. Chris -- Christopher J. Cramer Elmore H. Northey Professor and Associate Dean for Academic Affairs University of Minnesota Department of Chemistry and College of Science & Engineering Minneapolis, MN 55455-0431 Phone: (612) 624-0859 (Chemistry) Phone: (612) 624-9371 (CSE) -------------------------- Mobile: (952) 297-2575 Email: cramer^_^umn.edu Twitter: ^_^ChemProfCramer Website: http://pollux.chem.umn.edu From owner-chemistry@ccl.net Mon Feb 17 02:24:00 2014 From: "Kadir Diri dirikadir(-)gmail.com" To: CCL Subject: CCL: ICQC shame Message-Id: <-49719-140216223746-25091-MSquwZAphOneGZ3KEO+lqA-*-server.ccl.net> X-Original-From: Kadir Diri Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 16 Feb 2014 19:37:37 -0800 MIME-Version: 1.0 Sent to CCL by: Kadir Diri [dirikadir-$-gmail.com] I am stunned by the lack of sensitivity by several colleagues here, on what I see as a very important issue. I would have expected such reactions and defensive attitude in some third world countries, but maybe not from the academic elite. I find sarcastic comments about preventing discrimination based on "shoe size", "eye color", "nose length", etc, not only silly, but also very arrogant, and not appropriate for an adult. Much less for an adult with a PhD in a very tough science, from whom the society expects some constructive behavior. It is the reality that the number of women in theoretical chemistry is smaller than the number of men, but even in cases where there is no faulty behavior and it is just a statistical anomaly, I believe contemporary society requires some more sensitivity. In the fore-mentioned case, perhaps something as simple as tweaking the program deliberately to include a few women among the conference speakers, could have prevented the complaints. I bet if this was done, the distinguished women who signed the email (each one of whom I know very well, and guarantee you, has more significant contributions to the field than most of the men participating in this debate), would probably not complain at all. If it came to a point where they saw the need to write that message, it means there is a problem that needs attention. And for those who believe that this is not part of science, and are bothered by this discussion, the emails have subjects, you can ignore them, just like you can ignore any other email in the list on a scientific topic that doesn't interest you. My apologies from those who see this discussion as spam, rather than a relevant issue. I will try not to prolong it. Regards, Kadir From owner-chemistry@ccl.net Mon Feb 17 02:59:00 2014 From: "Salter-Duke, Brian James - brian.james.duke(a)gmail.com" To: CCL Subject: CCL: ICQC shame Message-Id: <-49720-140217011307-25723-Q3DJDvnxsJ/BQifBXWMiSA,server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Mon, 17 Feb 2014 17:12:55 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke=gmail.com] I am more of an optimist. The petition that the original poster drew our attention to now has nearly 400 signatures with an apparent target of 500. The page reports that the conference organisers have taken down the list of speakers. Perhaps the international academy has had something to say to the committee that is organising the conference on its behalf. The academy has had several women members and has mostly had one women officer out of 5, with two in one term. The 2002 Congress in Bonn was presided over by a woman. I have not been to one of these Congresses since that one in 2002, but I have been to two WATOCs. The number of women attendees has been quite high and increasing over the years. What message does it send to them if even the session chairs are all male as well as the main speakers? This situation has to change and it looks as if it might. I also draw your attention to this from Chris Cramer:- http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html Thanks, Chris. Let us try to improve our community as well as our science. Brian Duke. On Sun, Feb 16, 2014 at 09:39:57PM +0100, Matthias Heger mheger _ gwdg.de wrote: > > Sent to CCL by: Matthias Heger [mheger**gwdg.de] > This is not only a question about bad intentions, discrimination or > unfortunate chance, it's ultimately about what justice is and who > defines it. All of this is discussed elsewhere on much larger scales, > nation-wide, up to parliaments and councils. With all the accusations > and bitterness you'd care to endure, and then some. We're certainly (and > unfortunately) not going to solve any of this by e-mailing each other a > lot. Topics like these are lose-lose situations. > > Call me a pessimist, but this discussion is going to end with more harm > than good done... > > > > > Am 16-02-2014 14:29, schrieb ccl ccl.list.rmrmg^gmail.com: > > > > Sent to CCL by: ccl [ccl.list.rmrmg .. gmail.com] > > "Kadir Diri dirikadir[a]gmail.com" wrote: > > > >> 24 invited speakers and 5 chairs and honorary chairs and does not > >> include a single woman. > > > > The speakers and chairs are from North America, Europe, > > China ,South Korea and Japan. There is no single person from Africa, > > muslim countries and so on and so forth, discrimination? > > > > Since 2000 42 persons received nobel prize in physics and 5 in > > computational & theoretical chemistry both lists does not include a > > single woman, discrimination? > > > >> more than 300 female scientists holding tenured and tenure track > > > > compare to? how many mens have tenure in the same area? > > > >> Many of these women are far more distinguished than many of the men > >> being invited to speak at these conferences. > > > > Is there any non-invited men more distinguished of invited speakers? > > > > (Base on my personal experience) in science in general are mainly > > person from rich country. In theoretical chemistry there are very > > little woman (there are much more womans in experimental chemistry). > > Personally I know only one woman holding tenure in theoretical chemistry > > and 20+ mens. > > Is there any discrimination of woman? Base on my personal experience, > > no (however I am men so maybe I cannot see it). I rather think mens are > > (slightly) discriminated: I know several scholarships open to woman > > only and I never heard about program adress only to men.> -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke,monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Mon Feb 17 03:34:01 2014 From: "Mark Zottola mzottola]^[gmail.com" To: CCL Subject: CCL: [CCL] Re: CCL: ICQC shame Message-Id: <-49721-140217013045-10599-Lh9yi+piO4Sj3vi0u1VM3w#,#server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=001a113471b64b614504f2944bd8 Date: Mon, 17 Feb 2014 01:30:39 -0500 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola[A]gmail.com] --001a113471b64b614504f2944bd8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable "And BTW, for Krzysztof K. Zborowski the issue here is not "sex" but "gender" inequality as a representational issue." Maybe I am missing something here. But is it entirely reasonable and well within the realm of possibility that Dr. Zborowski is not a native English speaker? As a polyglot who has made many unintentional mistakes using a word with the incorrect nuance outside my native tongue of American English, I can see his post as being innocuous. While I believe gender equality is important, shouldn't this issue be taken up with the ICQC? Without their feedback this is just a venting session akin to the great C vs. FORTRAN wars of years past. Trying to understand another person (say a spouse) is difficult even after many years of marriage. Why should be divining the rational behind ICQC's invited speaker list be easier if they do not have the opportunity to speak? Until ICQC can speak for themselves, this is just a flame war of no purpose other than making people feel good about their philosophical stances. On Sun, Feb 16, 2014 at 8:27 AM, Yavuz Dede dede~~gazi.edu.tr < owner-chemistry[A]ccl.net> wrote: > Maybe we should append more names to Kadir's list to show that > "Y-chromosome deficiency" does not prevent doing sound theoretical scienc= e. > > Anne McCoy > Sharon Hammes-Schiffer > Kristine Pierloot > Heather A. Carlson > > Apologies to whom I could not quickly recall. > > ydd > > > Prof. Emily Carter, Princeton University > Prof. Laura Gagliardi, University of Minnesota > Prof. Anna Krylov, University of Southern California > > -- > ||||||||||||||||||||||| > Yavuz Dede > G=C3=9C-Fen Fak=C3=BCltesi > Kimya B=C3=B6l=C3=BCm=C3=BC > L-128 06500 Ankara > Tel: 312-202-1386 > Faks: 312-212-2279 > |||||||||||||||||||| > Yavuz Dede, Ph.D. > Theoretical/Computational Chemistry > Gazi University > Faculty of Science > Department of Chemistry > 06500 Ankara TURKEYhttp://w3.gazi.edu.tr/~dede/ydd.htm > |||||||||||||||||||||||||||||||||||| > > > > > > > On 16.02.2014 07:24, Joseph E Maxwell jaymax36..gmail.com wrote: > > > Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com] > Re: zborowsk <=3D> Therein lies part of the problem. Perhaps CCL should > dedicate a part of their platform to related social issues such as > these. Theoretical Chemistry does not exist in a vacuum. Social issues > do impact it, do not tell me that the contribution of women, blacks or > other minorities (or from your vantage position that may even include > Roma peoples too) should be ignored - for that matter, you are also > saying that their labor could be appropriated. > > Is Theoretical Chemistry to be the preserve of a small unique privileged > group. > > And BTW, for Krzysztof K. Zborowski the issue here is not "sex" but > "gender" inequality as a representational issue. > > Granted that the space should be dedicated to Theoretical Chemistry, but > had this original commentary, which is of importance to the community gon= e > without your further opposing commentary, this would not be continuing. > > Thanks! > > > On 2/15/2014 5:12 PM, zborowsk zborowsk-*-chemia.uj.edu.pl wrote: > > > Sent to CCL by: zborowsk [zborowsk]![chemia.uj.edu.pl] > Well, > could we talk about theoretical chemistry, not about sex....?? > Please > > > > W dniu 2014-02-16 01:10, Salter-Duke, Brian James brian.james.duke|a| > gmail.com napisa=C5=82(a): > > Sent to CCL by: "Salter-Duke, Brian James " > [brian.james.duke---gmail.com] > I fully agree that this is not acceptable. I trust that the three poeple > sponsoring this, particularly Prof. Emily Carter, who is a member of the > Academy, have made their views known to the Academy directly. Major > international conferences should make sure there is a reasonable balance > between men and women as well as from all countries in the world when > selecting speakers. > > Brian Duke > > On Sat, Feb 15, 2014 at 02:57:48PM -0800, Kadir Diri > dirikadir[a]gmail.com wrote: > > > Sent to CCL by: Kadir Diri [dirikadir ~ gmail.com] > Dear Colleagues, > > I am posting this message on behalf of professor Anna Krylov -one of > the many outstanding women in theoretical chemistry- regarding the > choice of speakers for the upcoming ICQC conference. > > I would always like to think of us, scientists, as some of the > leading figures in the fight for gender equality. I wish the choice > of speakers for this conference was just a statistical abnormality. > Even that would be unacceptable... > > Professor Krylov's message follows below. > > Best regards, > Kadir > --- > > > > > E-mail to subscribers: CHEMISTRY[#]ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST[#]ccl.net or useConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > > --001a113471b64b614504f2944bd8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
"And BTW, for =C2=A0Krzysztof K. Zborowski the issue here is not &qu= ot;sex" but
"gen= der" inequality as a representational issue."

May= be I am missing something here. =C2=A0But is it entirely reasonable and wel= l within the realm of possibility that Dr. Zborowski is not a native Englis= h speaker? =C2=A0As a polyglot who has made many unintentional mistakes usi= ng a word with the incorrect nuance outside my native tongue of American En= glish, I can see his post as being innocuous. =C2=A0

While I believe gender equality is important, shouldn't this issue be = taken up with the ICQC? =C2=A0Without their feedback this is just a venting= session akin to the great C vs. FORTRAN wars of years past. =C2=A0Trying t= o understand another person (say a spouse) is difficult even after many yea= rs of marriage. =C2=A0Why should be divining the rational behind ICQC's= invited speaker list be easier if they do not have the opportunity to spea= k?

Until ICQC can speak for themselves, this is just a flame war o= f no purpose other than making people feel good about their philosophical s= tances. =C2=A0



On Sun, Feb 16, 2014 at 8:27 AM, Yavuz Dede dede~~gazi.edu.tr <owner-chemistry[A]ccl.net> wrote:
=20 =20 =20
Maybe we should append more names to Kadir's list to show that "Y-chromosome deficiency" does not prevent doing sound theore= tical science.

Anne McCoy
Sharon Hammes-Schiffer
Kristine Pierloot
Heather A. Carlson

Apologies to whom I could not quickly recall.

ydd


Prof. Emily Carter, Princeton University
Prof. Laura Gagliardi, University of Minnesota
Prof. Anna Krylov, University of Southern California

--=20
|||||||||||||||||||||||
Yavuz Dede
G=C3=9C-Fen Fak=C3=BCltesi
Kimya B=C3=B6l=C3=BCm=C3=BC
L-128 06500 Ankara
Tel:  312-202-1386
Faks: 312-212-2279
||||||||||||||||||||
Yavuz Dede, Ph.D.
Theoretical/Computational Chemistry
Gazi University
Faculty of Science
Department of Chemistry
06500 Ankara TURKEY
http://=
w3.gazi.edu.tr/~dede/ydd.htm
||||||||||||||||||||||||||||||||||||





On 16.02.2014 07:24, Joseph E Maxwell jaymax36..gmail.com wrote:

Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com]
Re: zborowsk <=3D> Therein lies part of the problem. Perhaps CCL should
dedicate a part of their platform to related social issues such as
these. Theoretical Chemistry does not exist in a vacuum. Social issues
do impact it, do not tell me that the contribution of women, blacks or
other minorities (or from your vantage position that may even include
Roma peoples too) should be ignored - for that matter, you are also
saying that their labor could be appropriated.

Is Theoretical Chemistry to be the preserve of a small unique privileged
group.

And BTW, for=C2=A0 Krzysztof K. Zborowski the issue here is not "= ;sex" but
"gender" inequality as a representational issue.

Granted that the space should be dedicated to Theoretical Chemistry, but
had this original commentary, which is of importance to the community gone
without your further opposing commentary, this would not be continuing.

Thanks!


On 2/15/2014 5:12 PM, zborowsk zborowsk-*-chemia.uj.edu.pl wrote:

Sent to CCL by: zborowsk [zborowsk]![chemia.uj.edu.pl]
Well,
could we talk about theoretical chemistry, not about sex....??
Please



W dniu 2014-02-16 01:10, Salter-Duke, Brian James brian.james.duke|a|g= mail.com napisa=C5=82(a):
Sent to CCL by: "Salter-Duke, Brian James "
[brian.james.duke---gmail.com]
I fully agree that this is not acceptable. I trust that the three poeple
sponsoring this, particularly Prof. Emily Carter, who is a member of the
Academy, have made their views known to the Academy directly. Major
international conferences should make sure there is a reasonable balance
between men and women as well as from all countries in the world when
selecting speakers.

Brian Duke

On Sat, Feb 15, 2014 at 02:57:48PM -0800, Kadir Diri
dirikadir[a]gmail.= com wrote:

Sent to CCL by: Kadir Diri [dirikadir ~ gmail.com]
Dear Colleagues,

I am posting this message on behalf of professor Anna Krylov -one of
the many outstanding women in theoretical chemistry- regarding the
choice of speakers for the upcoming ICQC conference.

I would always like to think of us, scientists, as some of the
leading figures in the fight for gender equality. I wish the choice
of speakers for this conference was just a statistical abnormality.
Even that would be unacceptable...

Professor Krylov's message follows below.

Best regards,
Kadir
---



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--001a113471b64b614504f2944bd8-- From owner-chemistry@ccl.net Mon Feb 17 04:09:00 2014 From: "Varun Kundi chemvarun_+_gmail.com" To: CCL Subject: CCL:G: Printing of two electron integrals. Message-Id: <-49722-140217024104-11647-ml7wDo7lnGCCvO5H0WS/1A-*-server.ccl.net> X-Original-From: Varun Kundi Content-Type: multipart/alternative; boundary=001a113a5f7097e90304f2954647 Date: Mon, 17 Feb 2014 13:10:55 +0530 MIME-Version: 1.0 Sent to CCL by: Varun Kundi [chemvarun(~)gmail.com] --001a113a5f7097e90304f2954647 Content-Type: text/plain; charset=ISO-8859-1 Thank you. I got the values. But I got it from G 98 version. Can Anybody please explain how can we determine the no of unique integrals without solving the whole set. I am using permutation properties of 2 e integrals as given in szabo and ostlund. Is there any other way? On Thu, Feb 13, 2014 at 12:25 AM, Salter-Duke, Brian James brian.james.duke/./gmail.com wrote: > > Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke# > gmail.com] > On Wed, Feb 12, 2014 at 06:17:04AM -0500, Varun Kundi chemvarun]![ > gmail.com wrote: > > > > Sent to CCL by: "Varun Kundi" [chemvarun(~)gmail.com] > > Hello, > > I have printed 2e integrals using #N HF/STO-3G SCF=Conventional > > IOP(3/33=6) EXTRALINKS=l316 NORAFF in Gaussian. How to read 2e integral > > values? > > What is the problem? Can you not look at the output, understand the > format of the integrals and then write code to read them? Maybe I > misundertand what you are doing. > > However, if you have Gaussian09 Version D1 or later, then there is a > facility to output an integral file. That, together with the *chk file > transformed to *.fchk, can be used to get all information from Gaussian > for another program to use. This is fairly recent however. > > Brian.> > > -- > Brian Salter-Duke (Brian Duke) Brian.Salter-Duke!=!monash.edu > Adjunct Associate Professor > Monash Institute of Pharmaceutical Sciences > Monash University Parkville Campus, VIC 3052, Australia> > > -- With Regards *Varun Kundi* (Research Scholar) Theoretical Chemistry Lab, Department of Chemistry *Indian Institute of Technology, Roorkee.* Roorkee- 247 667 , UTTARAKHAND , INDIA Phone- 01332-286228 (O), 07351761002(M) Email- bmrvkdcy^-^iitr.ernet.in , chemvarun^-^gmail.com --001a113a5f7097e90304f2954647 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thank you. I got the values. But I got it from G 98 versio= n. Can Anybody please explain how can we determine the no of unique integra= ls without solving the whole set. I am using permutation properties of 2 e = integrals as given in szabo and ostlund. Is there any other way?=A0


On Thu, Feb 1= 3, 2014 at 12:25 AM, Salter-Duke, Brian James brian.james.duke/./<= a href=3D"http://gmail.com">gmail.com <owner-chemistry^-^ccl.net> wrote:

Sent to CCL by: "Salter-Duke, Brian James " [brian.james.= duke#gmail.com]
On Wed, Feb 12, 2014 at 06:17:04AM -0500, Varun Kundi chemv= arun]![gmail.com wrote:<= br> >
> Sent to CCL by: "Varun =A0Kundi" [chemvarun(~)gmail.com]
> Hello,
> =A0 =A0 =A0 =A0I have printed 2e integrals using #N HF/STO-3G SCF=3DCo= nventional
> IOP(3/33=3D6) EXTRALINKS=3Dl316 NORAFF in Gaussian. How to read 2e int= egral
> values?

What is the problem? Can you not look at the output, understand the format of the integrals and then write code to read them? Maybe I
misundertand what you are doing.

However, if you have Gaussian09 Version D1 or later, then there is a
facility to output an integral file. That, together with the *chk file
transformed to *.fchk, can be used to get all information from Gaussian
for another program to use. This is fairly recent however.

Brian.>

--
=A0 =A0Brian Salter-Duke (Brian Duke) =A0 Brian.Salter-Duke!=3D!monash.edu
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Adjunct Associate Professor
=A0 =A0 =A0 =A0 =A0 =A0 Monash Institute of Pharmaceutical Sciences
=A0 =A0 =A0 Monash University Parkville Campus, VIC 3052, Australia



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^-^ccl.n= et or use:
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=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

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--
=
With = Regards

Varun Kundi (Research Scholar)
Theoretical Chemistry Lab, Department of Chemistry
Indian Institute of Technology, R= oorkee.
Roorkee- 247 667 , UTTARAKHAND , IND= IA
Phone- 01332-286228 (O), 07351761002= (M)
Email-=A0b= mrvkdcy^-^iitr.ernet.in=A0,=A0chemvarun^-^gmail.com
--001a113a5f7097e90304f2954647-- From owner-chemistry@ccl.net Mon Feb 17 07:19:00 2014 From: "Laurence Cuffe cuffe---mac.com" To: CCL Subject: CCL: ICQC shame Message-Id: <-49723-140217071558-548-pGbSzx1IfkpXZNTAgzC1FQ*server.ccl.net> X-Original-From: Laurence Cuffe Content-type: multipart/alternative; boundary="Boundary_(ID_u7haWs3qIaGUrllWNAyOAw)" Date: Mon, 17 Feb 2014 12:22:04 +0000 (GMT) MIME-version: 1.0 Sent to CCL by: Laurence Cuffe [cuffe ~ mac.com] --Boundary_(ID_u7haWs3qIaGUrllWNAyOAw) Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: quoted-printable =0A=0A=0ASent to CCL by: "Salter-Duke, Brian James " [brian.james.= duke=3Dgmail.com]=0AI am more of an optimist. The petition that the origin= al poster drew our=0Aattention to now has nearly 400 signatures with an ap= parent target of=0A500. The page reports that the conference organisers ha= ve taken down the=0Alist of speakers. Perhaps the international academy ha= s had something to=0Asay to the committee that is organising the conferenc= e on its behalf.=0AThe academy has had several women members and has mostl= y had one women=0Aofficer out of 5, with two in one term. The 2002 Congres= s in Bonn was=0Apresided over by a woman. =0A=0AI have not been to one of = these Congresses since that one in 2002, but I=0Ahave been to two WATOCs. = The number of women attendees has been quite=0Ahigh and increasing over th= e years. What message does it send to them if=0Aeven the session chairs ar= e all male as well as the main speakers?=0A=0AThis situation has to change= and it looks as if it might. I also draw=0Ayour attention to this from Ch= ris Cramer:-=0A=0Ahttp://pollux.chem.umn.edu/CompChemGenderEquity_140216.h= tml=0A=0AThanks, Chris.=0A=A0=0AI think this is good news, and that=A0disc= ussing=A0the issue here is an appropriate use of the forum. In my teaching= at this point I find myself having to dismantle a lot of learners inbuilt= assumptions about what they can and cannot do. Sadly in fields where one = gender dominates for cultural or historical reasons, this can be a tough s= ell. Changing this landscape will be to all our=A0benefits.=0AAll the best= =0ALaurence Cuffe= --Boundary_(ID_u7haWs3qIaGUrllWNAyOAw) Content-type: multipart/related; boundary="Boundary_(ID_BlmYaV2X4/pOcDCrOWogkg)"; type="text/html" --Boundary_(ID_BlmYaV2X4/pOcDCrOWogkg) Content-type: text/html; CHARSET=US-ASCII Content-transfer-encoding: quoted-printable



Sent to CCL by: "Salter-Duke, Brian James " [br= ian.james.duke=3Dgmail.com]
I am more of an optimist. The petition tha= t the original poster drew our
attention to now has nearly 400 signatu= res with an apparent target of
500. The page reports that the conferen= ce organisers have taken down the
list of speakers. Perhaps the intern= ational academy has had something to
say to the committee that is orga= nising the conference on its behalf.
The academy has had several women= members and has mostly had one women
officer out of 5, with two in on= e term. The 2002 Congress in Bonn was
presided over by a woman.
<= br> I have not been to one of these Congresses since that one in 2002, but= I
have been to two WATOCs. The number of women attendees has been qui= te
high and increasing over the years. What message does it send to th= em if
even the session chairs are all male as well as the main speaker= s?

This situation has to change and it looks as if it might. I al= so draw
your attention to this from Chris Cramer:-

http://p= ollux.chem.umn.edu/CompChemGenderEquity_140216.html

Thanks, C= hris.
 
I th= ink this is good news, and that discussing the issue here is an = appropriate use of the forum. In my teaching at this point I find myself h= aving to dismantle a lot of learners inbuilt assumptions about what they c= an and cannot do. Sadly in fields where one gender dominates for cultural = or historical reasons, this can be a tough sell. Changing this landscape w= ill be to all our benefits.
All the best
Laurence Cuffe
= --Boundary_(ID_BlmYaV2X4/pOcDCrOWogkg)-- --Boundary_(ID_u7haWs3qIaGUrllWNAyOAw)-- From owner-chemistry@ccl.net Mon Feb 17 07:53:00 2014 From: "Tian Lu sobereva() sina.com" To: CCL Subject: CCL: AIM2000 vs wfx file Message-Id: <-49724-140217025001-19363-ZbkFe/8ZcJbPugo9kFNaLg]^[server.ccl.net> X-Original-From: "Tian Lu" Date: Mon, 17 Feb 2014 02:49:59 -0500 Sent to CCL by: "Tian Lu" [sobereva||sina.com] Dear Cina, This is not very true. Multiwfn program (http://multiwfn.codeplex.com) also fully supports .wfx file and supports the EDF field, which is defined in .wfx format to represent inner-core electron density. Multiwfn can do AIM analysis quite well, and can also easily plot high-quality contour map for numerous kinds of real space function (e.g. rho, laplacian of rho, ELF, LOL, eletrostatic potential, energy density...). Many related examples can be found in Section 4.2, 4.4 and 4.17 of the manual. Best wishes, Tian Lu ----- Original Message ----- > From: "Cina Foroutan-Nejad canyslopus[*]yahoo.co.uk" To: "Lu, Tian " Subject: CCL: AIM2000 vs wfx file Date: 2014-02-17 02:21 Dear Dr. Ajayakumar, As you mentioned, the only software that supports auxiliary basis functions is AIMAll. You have no choice unfortunately. AIM2000 neither supports auxiliary basis functions nor g-functions; though, you will have no problem with that since you are working with aug-cc-pvtz basis set. Good luck, Cina ------------------------------------------------------------------------------ Cina Foroutan-Nejad, PhD National Center for Biochemical Researches, Masaryk University, Brno, Czech Republic https://muni.academia.edu/CinaForoutanNejad From owner-chemistry@ccl.net Mon Feb 17 08:28:00 2014 From: "German Ignacio Sastre Navarro gsastre=-=itq.upv.es" To: CCL Subject: CCL: ICQC shame Message-Id: <-49725-140217034458-10393-363K16slFY08/Y/ryawORQ-#-server.ccl.net> X-Original-From: German Ignacio Sastre Navarro Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Mon, 17 Feb 2014 09:44:33 +0100 MIME-Version: 1.0 Sent to CCL by: German Ignacio Sastre Navarro [gsastre:itq.upv.es] Any comment I've seen so far deserves attention and respect and hence I would like to invite everyone to be constructive. Issues on discrimination can also become offensive by excess of discrimination, which then becomes favoritism. Gender quotas may be offensive. But what if ICQC now decides to invite a few more woman in just recognition of their mistake? Well, yes, I consider they have made a big mistake by inviting only 3.8% women as plenary lecturers. In my more than 20 years fully dedicated to computational chemistry I think 3.8% does not reflect the real number of valuable women among valuable scientists in computational chemistry. 10-20% would be a much better number in my opinion, but I don't have objective data. In my daily work, I just happen to face a considerable large number of valuable women in computational chemistry. And this is not only at the level of Spanish contacts, but also at the level of my international collaborators. Further, if we are concerned about the NEXT generation (capitals 'borrowed' > from Chris), we would like to promote equal opportunities and we could increase slightly the opportunities for all those collectives who may have been discriminated in the past. So, coming back to my main point, I suggest that we may give a 'way out' for the ICQC in case they want to explicitly recognise the mistake of inviting only 3.8% women as plenary lecturers. Which means, let's try to avoid any boycott or action against this conference and give the committee a few days to think. Best regards German ---------------------------------------------------------------------- German Sastre http://www.upv.es/~gsastre Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre__itq.upv.es Universidad Politecnica de Valencia Phone: +34-96-387-9445 Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809 ---------------------------------------------------------------------- > > Sent to CCL by: Kadir Diri [dirikadir-$-gmail.com] > I am stunned by the lack of sensitivity by several colleagues here, > on what I see as a very important issue. I would have expected such > reactions and defensive attitude in some third world countries, but > maybe not from the academic elite. > > I find sarcastic comments about preventing discrimination based on > "shoe size", "eye color", "nose length", etc, not only silly, but > also very arrogant, and not appropriate for an adult. Much less for > an adult with a PhD in a very tough science, from whom the society > expects some constructive behavior. > > It is the reality that the number of women in theoretical chemistry > is smaller than the number of men, but even in cases where there is > no faulty behavior and it is just a statistical anomaly, I believe > contemporary society requires some more sensitivity. In the > fore-mentioned case, perhaps something as simple as tweaking the > program deliberately to include a few women among the conference > speakers, could have prevented the complaints. I bet if this was > done, the distinguished women who signed the email (each one of whom > I know very well, and guarantee you, has more significant > contributions to the field than most of the men participating in > this debate), would probably not complain at all. If it came to a > point where they saw the need to write that message, it means there > is a problem that needs attention. > > And for those who believe that this is not part of science, and are > bothered by this discussion, the emails have subjects, you can > ignore them, just like you can ignore any other email in the list on > a scientific topic that doesn't interest you. > > My apologies from those who see this discussion as spam, rather than > a relevant issue. I will try not to prolong it. > > Regards, > Kadir > > From owner-chemistry@ccl.net Mon Feb 17 09:03:00 2014 From: "Susi Lehtola susi.lehtola+*+alumni.helsinki.fi" To: CCL Subject: CCL: Computational Chemistry, algorithms, and the people who create them Message-Id: <-49726-140217040226-25826-/lRSjRLr/s3K/04lgiS3Hg]-[server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Mon, 17 Feb 2014 11:02:17 +0200 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola_+_alumni.helsinki.fi] On Sun, 16 Feb 2014 21:23:46 -0600 "Christopher Cramer cramer- -umn.edu" wrote: > Jim, I’ve trained roughly 100 undergraduate, graduate, and postdoctoral co-workers. I admit that it pains me that I KNOW that the women members of that group will face discrimination that will make it much harder for them to achieve their full potential than will be the case for my former male co-workers. I say that not because I subscribe to a belief in “evil” (as you put it), but rather to an acceptance of the extremely well documented phenomenon of implicit bias. We are all creatures of our culture and, worldwide, there is a culture in science that works against women that reflects hundreds of years of history and tradition. There is a lot of scholarship in this area, but the most recent example was published in PNAS in 2012 and showed that, when presented with resumes for lab managers that were in every way identical except for the name of the fictitious individual, scientists (men AND women) ranked the man significantly more highly than the woman and offered “him” a ! > starting salary significantly higher than that offered to “her”. These weren’t “evil” people, they were just people formed by their own backgrounds and experiences. The PNAS study is available at http://www.pnas.org/content/early/2012/09/14/1211286109 I found the most interesting bit about this article that the female candidates were ranked lower *regardless* of the gender of the faculty participants. The same bias, whatever be its cause, is shared by both genders. So it's not just about a bunch of old white guys discriminating women... -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola|,|alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola|,|alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Mon Feb 17 09:38:01 2014 From: "Sergio Manzetti sergio.manzetti:-:outlook.com" To: CCL Subject: CCL: [CCL] Re: CCL: ICQC shame Message-Id: <-49727-140217042515-15072-2vGP9xSDdykErxznrQ88Lw#,#server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_f1e471e7-1590-44b1-bedf-f82188af0d3e_" Date: Mon, 17 Feb 2014 10:25:03 +0100 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti _ outlook.com] --_f1e471e7-1590-44b1-bedf-f82188af0d3e_ Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: quoted-printable Mark is right here.=20 There are several issues which are not clear=2C and most importantly: this = is a political debate. Most importantly=2C these type of issues arise with = a lot of feelings associated with=2C which naturally are feelings of exclus= ion and "unfairness". However=2C if one feels that some people are unfair= =2C why associate with them? Associate with someone else. So for the affect= ed women: arrange a conference with peers and promote good science in that = regard. If the ICQC did this intentionally=2C then its up to them really. T= here is no international law forcing conferences to be organized with quota= tion and such. If there was one as such=2C it would probably be so tainted = with political intention=2C that its content would be short-lived and synth= etic.=20 I would rather go to a conference full of women and good science=2C rather = than to a conference full of men and good science. Please organize one. All the best=2C Sergio > From: owner-chemistry=ccl.net To: sergio.manzetti=gmx.com Subject: CCL: [CCL] Re: CCL: ICQC shame Date: Mon=2C 17 Feb 2014 01:30:39 -0500 "And BTW=2C for Krzysztof K. Zborowski the issue here is not "sex" but"gen= der" inequality as a representational issue."=0A= Maybe I am missing something here. But is it entirely reasonable and well = within the realm of possibility that Dr. Zborowski is not a native English = speaker? As a polyglot who has made many unintentional mistakes using a wo= rd with the incorrect nuance outside my native tongue of American English= =2C I can see his post as being innocuous. =0A= While I believe gender equality is important=2C shouldn't this issue be tak= en up with the ICQC? Without their feedback this is just a venting session= akin to the great C vs. FORTRAN wars of years past. Trying to understand = another person (say a spouse) is difficult even after many years of marriag= e. Why should be divining the rational behind ICQC's invited speaker list = be easier if they do not have the opportunity to speak?=0A= Until ICQC can speak for themselves=2C this is just a flame war of no purpo= se other than making people feel good about their philosophical stances. = =0A= On Sun=2C Feb 16=2C 2014 at 8:27 AM=2C Yavuz Dede dede~~gazi.edu.tr wrote: =0A= =0A= =0A= =0A= =0A= =0A= Maybe we should append more names to Kadir's list to show that=0A= "Y-chromosome deficiency" does not prevent doing sound theoretical=0A= science. =0A= =20 =0A= Anne McCoy =0A= Sharon Hammes-Schiffer =0A= Kristine Pierloot =0A= Heather A. Carlson =0A= =20 =0A= Apologies to whom I could not quickly recall. =0A= =20 =0A= ydd =0A= =20 =0A= =20 =0A= Prof. Emily Carter=2C Princeton University=20 =0A= Prof. Laura Gagliardi=2C University of Minnesota=20 =0A= Prof. Anna Krylov=2C University of Southern California =0A= =20 =0A= -- =0A= |||||||||||||||||||||||=0A= Yavuz Dede=0A= G=DC-Fen Fak=FCltesi=0A= Kimya B=F6l=FCm=FC=0A= L-128 06500 Ankara=0A= Tel: 312-202-1386=0A= Faks: 312-212-2279=0A= ||||||||||||||||||||=0A= Yavuz Dede=2C Ph.D.=0A= Theoretical/Computational Chemistry=0A= Gazi University=0A= Faculty of Science=0A= Department of Chemistry=0A= 06500 Ankara TURKEY=0A= http://w3.gazi.edu.tr/~dede/ydd.htm=0A= ||||||||||||||||||||||||||||||||||||=0A= =20 =0A= =20 =0A= =20 =0A= =20 =0A= =20 =0A= On 16.02.2014 07:24=2C Joseph E Maxwell=0A= jaymax36..gmail.com wrote: =0A= =0A= =20 =0A= Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com]=20 =0A= Re: zborowsk <=3D> Therein lies part of the problem. Perhaps=0A= CCL should=20 =0A= dedicate a part of their platform to related social issues such as=0A= =20 =0A= these. Theoretical Chemistry does not exist in a vacuum. Social=0A= issues=20 =0A= do impact it=2C do not tell me that the contribution of women=2C=0A= blacks or=20 =0A= other minorities (or from your vantage position that may even=0A= include=20 =0A= Roma peoples too) should be ignored - for that matter=2C you are=0A= also=20 =0A= saying that their labor could be appropriated.=20 =0A= =20 =0A= Is Theoretical Chemistry to be the preserve of a small unique=0A= privileged=20 =0A= group.=20 =0A= =20 =0A= And BTW=2C for Krzysztof K. Zborowski the issue here is not "sex"=0A= but=20 =0A= "gender" inequality as a representational issue.=20 =0A= =20 =0A= Granted that the space should be dedicated to Theoretical=0A= Chemistry=2C but=20 =0A= had this original commentary=2C which is of importance to the=0A= community gone=20 =0A= without your further opposing commentary=2C this would not be=0A= continuing.=20 =0A= =20 =0A= Thanks!=20 =0A= =20 =0A= =20 =0A= On 2/15/2014 5:12 PM=2C zborowsk zborowsk-*-chemia.uj.edu.pl wrote:= =0A= =20 =0A= =20 =0A= Sent to CCL by: zborowsk [zborowsk]![chemia.uj.edu.pl]=20 =0A= Well=2C=20 =0A= could we talk about theoretical chemistry=2C not about sex....??=20 =0A= Please=20 =0A= =20 =0A= =20 =0A= =20 =0A= W dniu 2014-02-16 01:10=2C Salter-Duke=2C Brian James=0A= brian.james.duke|a|gmail.com napisa=B3(a):=20 =0A= Sent to CCL by: "Salter-Duke=2C Brian=0A= James "=20 =0A= [brian.james.duke---gmail.com]=20 =0A= I fully agree that this is not acceptable. I trust that the=0A= three poeple=20 =0A= sponsoring this=2C particularly Prof. Emily Carter=2C who is a=0A= member of the=20 =0A= Academy=2C have made their views known to the Academy directly.= =0A= Major=20 =0A= international conferences should make sure there is a=0A= reasonable balance=20 =0A= between men and women as well as from all countries in the=0A= world when=20 =0A= selecting speakers.=20 =0A= =20 =0A= Brian Duke=20 =0A= =20 =0A= On Sat=2C Feb 15=2C 2014 at 02:57:48PM -0800=2C Kadir Diri=20 =0A= dirikadir[a]gmail.com wrote:=20 =0A= =20 =0A= Sent to CCL by: Kadir Diri [dirikadir ~ gmail.com]=20 =0A= Dear Colleagues=2C=20 =0A= =20 =0A= I am posting this message on behalf of professor Anna Krylov=0A= -one of=20 =0A= the many outstanding women in theoretical chemistry-=0A= regarding the=20 =0A= choice of speakers for the upcoming ICQC conference.=20 =0A= =20 =0A= I would always like to think of us=2C scientists=2C as some of= =0A= the=20 =0A= leading figures in the fight for gender equality. I wish the=0A= choice=20 =0A= of speakers for this conference was just a statistical=0A= abnormality.=20 =0A= Even that would be unacceptable...=20 =0A= =20 =0A= Professor Krylov's message follows below.=20 =0A= =20 =0A= Best regards=2C=20 =0A= Kadir=20 =0A= ---=20 =0A= =0A= =0A= =0A= =20 =0A= =20 =0A= =0A= =20 =0A= E-mail to subscribers: CHEMISTRY[#]ccl.net or use:=20 =0A==0A= =20 =0A= =20 =0A= E-mail to administrators: CHEMISTRY-REQUEST[#]ccl.net=0A= or use=20 =0A==0A= =20 =0A==0A= =20 =0A= =20 =0A= Before posting=2C check wait time at: http://www.ccl.net=0A= =20 =0A= =20 =0A= Job: http://www.ccl.net/jobs=0A= Conferences: http://server.ccl.net/chemistry/announcements/conference= s/=0A= =20 =0A= =20 =0A== =0A= =20 =0A= =0A==0A= =20 =0A= =20 =0A==0A= =20 =0A= =20 =0A= =20 =0A= =20 =0A= =0A= =20 =0A= =0A= =0A= = --_f1e471e7-1590-44b1-bedf-f82188af0d3e_ Content-Type: text/html; charset="iso-8859-2" Content-Transfer-Encoding: quoted-printable
Mark is right here.

Ther= e are several issues which are not clear=2C and most importantly: this is a= political debate. Most importantly=2C these type of issues arise with a lo= t of feelings associated with=2C which naturally are feelings of exclusion = and "unfairness". =3B However=2C if one feels that some people are unfa= ir=2C why associate with them? Associate with someone else. So for the affe= cted women: arrange a conference with peers and promote good science in tha= t regard. If the ICQC did this intentionally=2C then its up to them really.= There is no international law forcing conferences to be organized with quo= tation and such. If there was one as such=2C it would probably be so tainte= d with political intention=2C that its content would be short-lived and syn= thetic.

I would rather go to a conference full of women and good sc= ience=2C rather than to a conference full of men and good science. =3B = Please organize one.

All the best=2C

Sergio



From: owner-chemistry=ccl.net
To: sergio.= manzetti=gmx.com
Subject: CCL: [CCL] Re: CCL: ICQC shame
Date: Mon=2C= 17 Feb 2014 01:30:39 -0500

"And BTW=2C for  =3BKrzyszt= of K. Zborowski the issue here is not "sex" but
"gender" inequality as a representation= al issue."
=0A=
Maybe I am missing something here.  =3BBut is it entirely re= asonable and well within the realm of possibility that Dr. Zborowski is not= a native English speaker?  =3BAs a polyglot who has made many unintent= ional mistakes using a word with the incorrect nuance outside my native ton= gue of American English=2C I can see his post as being innocuous.  =3B<= /span>
=0A=
While I believe gender equality is important=2C shouldn't this= issue be taken up with the ICQC?  =3BWithout their feedback this is ju= st a venting session akin to the great C vs. FORTRAN wars of years past. &n= bsp=3BTrying to understand another person (say a spouse) is difficult even = after many years of marriage.  =3BWhy should be divining the rational b= ehind ICQC's invited speaker list be easier if they do not have the opportu= nity to speak?
=0A=
<= br>
Until ICQC can speak for themselves=2C this is just = a flame war of no purpose other than making people feel good about their ph= ilosophical stances.  =3B
=0A=



On Sun=2C Feb 16=2C 2014 at 8:27 AM=2C Yavuz Dede dede~~gazi.edu.tr <=3Bown= er-chemistry*o*ccl.net>=3B wrote:
=0A=
=0A= =0A= =0A= =0A=
=0A= Maybe we should append more names to Kadir's list to show that=0A= "Y-chromosome deficiency" does not prevent doing sound theoretical=0A= science.
=0A=
=0A= Anne McCoy
=0A= Sharon Hammes-Schiffer
=0A= Kristine Pierloot
=0A= Heather A. Carlson
=0A=
=0A= Apologies to whom I could not quickly recall.
=0A=
=0A= ydd
=0A=
=0A=
=0A= Prof. Emily Carter=2C Princeton University
=0A= Prof. Laura Gagliardi=2C University of Minnesota
=0A= Prof. Anna Krylov=2C University of Southern California
=0A=
=0A= 
-- =0A=
|||||||||||||||||||||||=0A=
Yavuz Dede=0A=
G=DC-Fen Fak=FCltesi=0A=
Kimya B=F6l=FCm=FC=0A=
L-128 06500 Ankara=0A=
Tel:  312-202-1386=0A=
Faks: 312-212-2279=0A=
||||||||||||||||||||=0A=
Yavuz Dede=2C Ph.D.=0A=
Theoretical/Computational Chemistry=0A=
Gazi University=0A=
Faculty of Science=0A=
Department of Chemistry=0A=
06500 Ankara TURKEY=0A=
http://w3=
.gazi.edu.tr/~dede/ydd.htm=0A=
||||||||||||||||||||||||||||||||||||
=0A=
=0A=
=0A=
=0A=
=0A=
=0A=
On 16.02.2014 07:24=2C Joseph E Maxwell=0A= jaymax36..gmail.com wrote:
=0A=
=0A=

=0A= Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com]
=0A= Re: zborowsk <=3B=3D>=3B Therein lies part of the problem. Perhap= s=0A= CCL should
=0A= dedicate a part of their platform to related social issues such as=0A=
=0A= these. Theoretical Chemistry does not exist in a vacuum. Social=0A= issues
=0A= do impact it=2C do not tell me that the contribution of women=2C=0A= blacks or
=0A= other minorities (or from your vantage position that may even=0A= include
=0A= Roma peoples too) should be ignored - for that matter=2C you are=0A= also
=0A= saying that their labor could be appropriated.
=0A=
=0A= Is Theoretical Chemistry to be the preserve of a small unique=0A= privileged
=0A= group.
=0A=
=0A= And BTW=2C for =3B Krzysztof K. Zborowski the issue here is not "= sex"=0A= but
=0A= "gender" inequality as a representational issue.
=0A=
=0A= Granted that the space should be dedicated to Theoretical=0A= Chemistry=2C but
=0A= had this original commentary=2C which is of importance to the=0A= community gone
=0A= without your further opposing commentary=2C this would not be=0A= continuing.
=0A=
=0A= Thanks!
=0A=
=0A=
=0A= On 2/15/2014 5:12 PM=2C zborowsk zborowsk-*-chemia.uj.edu.pl wrote:=0A=
=0A=

=0A= Sent to CCL by: zborowsk [zborowsk]![chemia.uj.edu.pl]
=0A= Well=2C
=0A= could we talk about theoretical chemistry=2C not about sex....?? =0A= Please
=0A=
=0A=
=0A=
=0A= W dniu 2014-02-16 01:10=2C Salter-Duke=2C Brian James=0A= brian.james.duke|a|g= mail.com napisa=B3(a):
=0A=
Sent to CCL by: "Salter-Duke=2C Brian=0A= James "
=0A= [brian.james.duke---gmail.com]
=0A= I fully agree that this is not acceptable. I trust that the=0A= three poeple
=0A= sponsoring this=2C particularly Prof. Emily Carter=2C who is a=0A= member of the
=0A= Academy=2C have made their views known to the Academy directly.= =0A= Major
=0A= international conferences should make sure there is a=0A= reasonable balance
=0A= between men and women as well as from all countries in the=0A= world when
=0A= selecting speakers.
=0A=
=0A= Brian Duke
=0A=
=0A= On Sat=2C Feb 15=2C 2014 at 02:57:48PM -0800=2C Kadir Diri
= =0A= dirikadir[a]gmail.= com wrote:
=0A=

=0A= Sent to CCL by: Kadir Diri [dirikadir ~ gmail.com]
=0A= Dear Colleagues=2C
=0A=
=0A= I am posting this message on behalf of professor Anna Krylov=0A= -one of
=0A= the many outstanding women in theoretical chemistry-=0A= regarding the
=0A= choice of speakers for the upcoming ICQC conference.
=0A=
=0A= I would always like to think of us=2C scientists=2C as some of= =0A= the
=0A= leading figures in the fight for gender equality. I wish the=0A= choice
=0A= of speakers for this conference was just a statistical=0A= abnormality.
=0A= Even that would be unacceptable...
=0A=
=0A= Professor Krylov's message follows below.
=0A=
=0A= Best regards=2C
=0A= Kadir
=0A= ---
=0A=
=0A=
=0A=
=0A=
=0A=
=0A= =0A=
=0A= E-mail to subscribers: CHEMISTRY[#]ccl.net or use:
=0A=  =3B =3B =3B =3B http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message=0A=
=0A=
=0A= E-mail to administrators: CHEMISTRY-REQUEST[#]ccl.net=0A= or use
=0A=  =3B =3B =3B =3B http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message=0A=
=0A= http://www.ccl.net/chemistry/sub_unsub.shtml=0A=
=0A=
=0A= Before posting=2C check wait time at: http://www.ccl.net=0A=
=0A=
=0A= Job: http://www= .ccl.net/jobs=0A= Conferences: http://server.ccl.net/chemistry/announceme= nts/conferences/=0A=
=0A=
=0A= Search Messages: http://www.ccl.net/chemistry/searchccl/index.s= html=0A=
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=0A=  =3B =3B =3B =3B http://www.ccl.net/spammers.txt=0A=
=0A=
=0A= RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/= =0A=
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= --_f1e471e7-1590-44b1-bedf-f82188af0d3e_-- From owner-chemistry@ccl.net Mon Feb 17 10:13:01 2014 From: "amal zaboub zaboub.a_-_hotmail.fr" To: CCL Subject: CCL:G: questions about computationnel chemistry problems Message-Id: <-49728-140217053822-30495-fqHKJEPYcNv5KIGfWuESsw*|*server.ccl.net> X-Original-From: "amal zaboub" Date: Mon, 17 Feb 2014 05:38:21 -0500 Sent to CCL by: "amal zaboub" [zaboub.a#hotmail.fr] how to introduce the sulfiric acid as a solvent in a gaussian input file name: zaboub amal email: zaboub.a-$-hotmail.fr address: algeria From owner-chemistry@ccl.net Mon Feb 17 10:48:01 2014 From: "Sergio Manzetti sergio.manzetti]_[outlook.com" To: CCL Subject: CCL: ICQC shame Message-Id: <-49729-140217084054-23711-KOZphV+gx46EpUdn6GzSpg ~~ server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_88c242fa-023d-4292-a262-0592e43aeffc_" Date: Mon, 17 Feb 2014 14:40:47 +0100 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti^outlook.com] --_88c242fa-023d-4292-a262-0592e43aeffc_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Cuffe=2C I am not sure it is so appropriate as you nicely put it. There has= already been use of terms such as "Y-chromosome causes" and so on. This sh= ows that the debate is already heading for an hysteric end=2C and that it w= as not a good idea to post that here on CCL.=20 Sergio > From: owner-chemistry|a|ccl.net To: sergio.manzetti|a|gmx.com Subject: CCL: ICQC shame Date: Mon=2C 17 Feb 2014 12:22:04 +0000 Sent to CCL by: "Salter-Duke=2C Brian James " [brian.james.duke=3Dgmail.co= m] I am more of an optimist. The petition that the original poster drew our attention to now has nearly 400 signatures with an apparent target of 500. The page reports that the conference organisers have taken down the list of speakers. Perhaps the international academy has had something to say to the committee that is organising the conference on its behalf. The academy has had several women members and has mostly had one women officer out of 5=2C with two in one term. The 2002 Congress in Bonn was presided over by a woman.=20 =20 I have not been to one of these Congresses since that one in 2002=2C but I have been to two WATOCs. The number of women attendees has been quite high and increasing over the years. What message does it send to them if even the session chairs are all male as well as the main speakers? =20 This situation has to change and it looks as if it might. I also draw your attention to this from Chris Cramer:- =20 http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html =20 Thanks=2C Chris. I think this is good news=2C and that discussing the issue here is an appr= opriate use of the forum. In my teaching at this point I find myself having= to dismantle a lot of learners inbuilt assumptions about what they can and= cannot do. Sadly in fields where one gender dominates for cultural or hist= orical reasons=2C this can be a tough sell. Changing this landscape will be= to all our benefits.All the bestLaurence Cuffe = --_88c242fa-023d-4292-a262-0592e43aeffc_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable


Cu= ffe=2C I am not sure it is so appropriate as you nicely put it. There has a= lready been use of terms such as "Y-chromosome causes" and so on. This show= s that the debate is already heading for an hysteric end=2C and that it was= not a good idea to post that here on CCL.

Sergio

From: owner-chemistry|a|ccl.net
To: sergio.manzetti|a|= gmx.com
Subject: CCL: ICQC shame
Date: Mon=2C 17 Feb 2014 12:22:04 +0= 000




Sent to CCL by: "Salter-Duke=2C Brian J= ames " [brian.james.duke=3Dgmail.com]
I am more of an optimist. The pet= ition that the original poster drew our
attention to now has nearly 400= signatures with an apparent target of
500. The page reports that the c= onference organisers have taken down the
list of speakers. Perhaps the = international academy has had something to
say to the committee that is= organising the conference on its behalf.
The academy has had several w= omen members and has mostly had one women
officer out of 5=2C with two = in one term. The 2002 Congress in Bonn was
presided over by a woman.
I have not been to one of these Congresses since that one in 2002= =2C but I
have been to two WATOCs. The number of women attendees has be= en quite
high and increasing over the years. What message does it send = to them if
even the session chairs are all male as well as the main spe= akers?

This situation has to change and it looks as if it might. I= also draw
your attention to this from Chris Cramer:-

http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html=

Thanks=2C Chris.
 =3B
I think this is good news=2C and that =3Bdiscussing&n= bsp=3Bthe issue here is an appropriate use of the forum. In my teaching at = this point I find myself having to dismantle a lot of learners inbuilt assu= mptions about what they can and cannot do. Sadly in fields where one gender= dominates for cultural or historical reasons=2C this can be a tough sell. = Changing this landscape will be to all our =3Bbenefits.
All the best
Laurence Cuffe
= --_88c242fa-023d-4292-a262-0592e43aeffc_-- From owner-chemistry@ccl.net Mon Feb 17 11:24:01 2014 From: "Thomas Manz tmanz-#-nmsu.edu" To: CCL Subject: CCL: AIM2000 vs wfx file Message-Id: <-49730-140217091541-21409-R3SR1loLC/BjGCJHSoqCXw!^!server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a113a9c40b6f09704f29ac912 Date: Mon, 17 Feb 2014 07:15:29 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [tmanz^nmsu.edu] --001a113a9c40b6f09704f29ac912 Content-Type: text/plain; charset=ISO-8859-1 Hi, Also, Chargemol program (ddec.sourceforge.net) can read .wfx files and compute Density Derived Electrostatic and Chemical (DDEC) charges. Tom On Mon, Feb 17, 2014 at 12:49 AM, Tian Lu sobereva() sina.com < owner-chemistry(!)ccl.net> wrote: > > Sent to CCL by: "Tian Lu" [sobereva||sina.com] > Dear Cina, > > This is not very true. Multiwfn program (http://multiwfn.codeplex.com) > also fully supports .wfx file and supports the EDF field, which is defined > in .wfx format to represent inner-core electron density. > Multiwfn can do AIM analysis quite well, and can also easily plot > high-quality contour map for numerous kinds of real space function (e.g. > rho, laplacian of rho, ELF, LOL, eletrostatic potential, energy > density...). Many related examples can be found in Section 4.2, 4.4 and > 4.17 of the manual. > > Best wishes, > > Tian Lu > > ----- Original Message ----- > > From: "Cina Foroutan-Nejad canyslopus[*]yahoo.co.uk" ccl.net> > To: "Lu, Tian " > Subject: CCL: AIM2000 vs wfx file > Date: 2014-02-17 02:21 > > > Dear Dr. Ajayakumar, > > > As you mentioned, the only software that supports auxiliary basis > functions is AIMAll. You have no choice unfortunately. AIM2000 neither > supports auxiliary basis functions nor g-functions; though, you will have > no problem with that since you are working with aug-cc-pvtz basis set. > > > Good luck, > Cina > > > > ------------------------------------------------------------------------------ > Cina Foroutan-Nejad, PhD > National Center for Biochemical Researches, > Masaryk University, Brno, > Czech Republic > https://muni.academia.edu/CinaForoutanNejad> > > --001a113a9c40b6f09704f29ac912 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 
Hi,

Also, Chargemol program (ddec.sourc=
eforge.net) can read .wfx files and
compute Density Derived Electrostatic and Chemical (DDEC) charges.

Tom


On Mon, Feb 17, 2014 at 12:49 AM, Tian Lu sobereva() sina.com <owner-chemistry(!)ccl.net> wrote:<= br>

Sent to CCL by: "Tian =A0Lu" [sobereva||sina.com]
Dear Cina,

This is not very true. Multiwfn program (http://multiwfn.codeplex.com) also fully suppo= rts .wfx file and supports the EDF field, which is defined in .wfx format t= o represent inner-core electron density.
Multiwfn can do AIM analysis quite well, and can also easily plot high-qual= ity contour map for numerous kinds of real space function (e.g. rho, laplac= ian of rho, ELF, LOL, eletrostatic potential, energy density...). Many rela= ted examples can be found in Section 4.2, 4.4 and 4.17 of the manual.

Best wishes,

Tian Lu

----- Original Message -----
> From: "Cina Foroutan-Nejad canyslopus[*]yahoo.co.uk" <owner-chemistry . ccl.net>
To: "Lu, Tian " <sobereva . sina.com>
Subject: CCL: AIM2000 vs wfx file
Date: 2014-02-17 02:21


Dear Dr. Ajayakumar,


As you mentioned, the only software that supports auxiliary basis functions= is AIMAll. You have no choice unfortunately. AIM2000 neither supports auxi= liary basis functions nor g-functions; though, you will have no problem wit= h that since you are working with aug-cc-pvtz basis set.


Good luck,
Cina


---------------------------------------------------------------------------= ---
Cina Foroutan-Nejad, PhD
National Center for Biochemical Researches,
Masaryk University, Brno,
Czech Republic
h= ttps://muni.academia.edu/CinaForoutanNejad



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--001a113a9c40b6f09704f29ac912-- From owner-chemistry@ccl.net Mon Feb 17 11:58:00 2014 From: "John McKelvey jmmckel(-)gmail.com" To: CCL Subject: CCL: Computational Chemistry, algorithms, and the people who create them Message-Id: <-49731-140217095632-13678-RVlRAt0zcyeFo2uBfJ3XHQ===server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a11c26ac001c0db04f29b5c1f Date: Mon, 17 Feb 2014 09:56:24 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel[-]gmail.com] --001a11c26ac001c0db04f29b5c1f Content-Type: text/plain; charset=ISO-8859-1 Chis, Thank you for boring down on the important, very basic issues. John McKelvey On Sun, Feb 16, 2014 at 10:23 PM, Christopher Cramer cramer- -umn.edu < owner-chemistry]~[ccl.net> wrote: > > Sent to CCL by: Christopher Cramer [cramer__umn.edu] > All, > > I've been a CCL member since 1989 or so. (Is that about right, Jan?) > During that time, I have not posted particularly frequently; but, when I've > felt that I could contribute in a productive way, I've done my best to > advance our field and assist friends and colleagues by commenting on issues > raised in this forum. > > The recent exchanges about ICQC 2015, focusing on the lack of gender > diversity in its original speaker list, and the subsequent back-and-forth > as to whether that is a suitable topic for CCL, or even an issue to be > concerned about in general, prompts me to this post. Especially, I feel > obliged to reply to Jim Kress, in what I hope is a respectful fashion. > > Jim, you make a living at computational chemistry, i.e., it probably > pays your mortgage. Moreover you are a supporter of CCL with actual > dollars; thank you for that -- your generosity benefits all of us. As such, > I can understand how for you, the value of the forum is in the degree to > which it helps you stay on top of the nuts and bolts of the field, and in > that regard I hope that my own occasional posts on topics like partial > charges, solvation models, etc. have proven useful to you. We've also > exchanged email outside of CCL, including very recently, in what I hope has > always been a cordial fashion. > > However, I now hope that you will accept that I, as an academic who is > charged in part with training the NEXT generation of computational > chemists, may have a more expansive view of what is appropriate for CCL > than your own. From my point of view, if there is something that is > hindering the most efficient progress in our field, even if that > "something" might fall into the dreaded area of "social science", then > attempting to address it through CCL is not merely appropriate, it is > worthy of advocacy! > > You (and others) raised the question of whether the selection criteria > of the ICQC 2015 organizers was known, whether anyone had contacted them, > etc. Actually, one of the organizers posted on a separate mailing list > (devoted to molecular dynamics), that the 26 male speakers had been > selected from a slate of 27 (evidently, the one woman had failed to > respond). He was shocked that anyone might think that inviting 3.8% female > speakers might be regarded as inadequate. He went on to note that upon > reviewing the end result, he then solicited suggestions from IAQMS members > for some remaining speakers, asking in particular for women. Certainly, if > _I_ were a woman, I'd be thrilled to know that my chief qualification for a > subsequent invitation was not my science, but a desire to achieve gender > balance after the "real" speakers were selected. For the record, you can > find this post at > https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics-news&F=&S=&P=13069 > > Jim, I've trained roughly 100 undergraduate, graduate, and postdoctoral > co-workers. I admit that it pains me that I KNOW that the women members of > that group will face discrimination that will make it much harder for them > to achieve their full potential than will be the case for my former male > co-workers. I say that not because I subscribe to a belief in "evil" (as > you put it), but rather to an acceptance of the extremely well documented > phenomenon of implicit bias. We are all creatures of our culture and, > worldwide, there is a culture in science that works against women that > reflects hundreds of years of history and tradition. There is a lot of > scholarship in this area, but the most recent example was published in PNAS > in 2012 and showed that, when presented with resumes for lab managers that > were in every way identical except for the name of the fictitious > individual, scientists (men AND women) ranked the man significantly more > highly than the woman and offered "him" a ! > starting salary significantly higher than that offered to "her". These > weren't "evil" people, they were just people formed by their own > backgrounds and experiences. The PNAS study is available at > http://www.pnas.org/content/early/2012/09/14/1211286109 > > But, let me come back to the bottom line, Jim, which I suspect you > consider important. What if it's a woman who has the next big breakthrough > idea that advances our field dramatically? And, what if she can't get that > idea recognized as quickly precisely because implicit bias slows > appreciation for her scholarship? You'll suffer, too, as you won't be able > to offer your clients a service that you otherwise would have become more > rapidly aware of. We all like to believe that cream rises to the top, but, > in all honesty, "it's not what you do, it's who you know" goes a long way > in science, too. Aurora Clark has already posted eloquently here on the > topic of how proactive steps to increase diversity propagate to the next > generation, so I won't belabor this point. > > Returning to the specifics, I've been around in this field a long time. > I think that I can legitimately claim to have earned a certain level of > experience to comment. Do I think that the International Academy of Quantum > Molecular Science is ridiculously dominated by old white guys? (I say this > as an old white guy...) Well, yes, I do. Have I attended ICQC meetings and > been struck by the cronyism in the field and the repetitive speakers > rosters? Um, yes, I have. Happily, I am at a stage in my career and a level > of privilege that I can say suicidal things like this and not. really. give > a damn. But the call for a boycott by my colleagues Professors Carter, > Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed > years and years of frustration, and the ICQC 2015 speakers list was the > straw that broke their respective colloquial camels' backs. > > You called this entire discussion "politically correct". Hmm. Politics > is the means by which groups of people come to collective decisions. Taken > at literal face value, politically correct sounds like a good thing to me. > In the United States, once it was politically correct to abolish slavery, > provide women voting rights, eliminate school segregation, eliminate > anti-miscegenation laws, and, most recently, secure the marriage rights of > our gay and lesbian citizens. If advocating for gender equality in science > puts me in the same category as earlier advocates for any of those > positions, call me proud to have them as compatriots. > > Some full disclosures: (1) I'm married to one of the three women > signatories of the original call for a boycott. I'm ridiculously proud to > have her as a partner. (2) As an Associate Dean, my portfolio includes > responsibility for trying to increase the representation of women and > underrepresented minorities in my college's graduate students, postdocs, > and faculty. I care about that passionately. (3) The ICQC organizer to whom > I refer to above is a member of the editorial board for the journal for > which I am Editor in Chief. Small world, no? (4) I write posts that are way > too long. Sorry. > > Chris > -- > Christopher J. Cramer > Elmore H. Northey Professor and > Associate Dean for Academic Affairs > University of Minnesota > Department of Chemistry and > College of Science & Engineering > Minneapolis, MN 55455-0431 > Phone: (612) 624-0859 (Chemistry) > Phone: (612) 624-9371 (CSE) > -------------------------- > Mobile: (952) 297-2575 > Email: cramer:umn.edu > Twitter: :ChemProfCramer > Website: http://pollux.chem.umn.edu> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel]~[gmail.com --001a11c26ac001c0db04f29b5c1f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Chis,

Thank you for boring down on = the important, very basic issues.

John McKelvey


On Sun, Feb 16, 2= 014 at 10:23 PM, Christopher Cramer cramer- -umn= .edu <owner-chemistry]~[ccl.net> wrote:

Sent to CCL by: Christopher Cramer [cramer__umn.edu]
All,

   I’ve been a CCL member since 1989 or so. (Is that about = right, Jan?) During that time, I have not posted particularly frequently; b= ut, when I’ve felt that I could contribute in a productive way, I&rsq= uo;ve done my best to advance our field and assist friends and colleagues b= y commenting on issues raised in this forum.

   The recent exchanges about ICQC 2015, focusing on the lack of = gender diversity in its original speaker list, and the subsequent back-and-= forth as to whether that is a suitable topic for CCL, or even an issue to b= e concerned about in general, prompts me to this post. Especially, I feel o= bliged to reply to Jim Kress, in what I hope is a respectful fashion.

   Jim, you make a living at computational chemistry, i.e., it pr= obably pays your mortgage. Moreover you are a supporter of CCL with actual = dollars; thank you for that -- your generosity benefits all of us. As such,= I can understand how for you, the value of the forum is in the degree to w= hich it helps you stay on top of the nuts and bolts of the field, and in th= at regard I hope that my own occasional posts on topics like partial charge= s, solvation  models, etc. have proven useful to you. We’ve also= exchanged email outside of CCL, including very recently, in what I hope ha= s always been a cordial fashion.

   However, I now hope that you will accept that I, as an academi= c who is charged in part with training the NEXT generation of computational= chemists, may have a more expansive view of what is appropriate for CCL th= an your own. From my point of view, if there is something that is hindering= the most efficient progress in our field, even if that “something&rd= quo; might fall into the dreaded area of “social science”, then= attempting to address it through CCL is not merely appropriate, it is wort= hy of advocacy!

   You (and others) raised the question of whether the selection = criteria of the ICQC 2015 organizers was known, whether anyone had contacte= d them, etc. Actually, one of the organizers posted on a separate mailing l= ist (devoted to molecular dynamics), that the 26 male speakers had been sel= ected from a slate of 27 (evidently, the one woman had failed to respond). = He was shocked that anyone might think that inviting 3.8% female speakers m= ight be regarded as inadequate. He went on to note that upon reviewing the = end result, he then solicited suggestions from IAQMS members for some remai= ning speakers, asking in particular for women. Certainly, if _I_ were a wom= an, I’d be thrilled to know that my chief qualification for a subsequ= ent invitation was not my science, but a desire to achieve gender balance a= fter the “real” speakers were selected. For the record, you can= find this post at https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=3Dind140= 2&L=3Dmolecular-dynamics-news&F=3D&S=3D&P=3D13069

   Jim, I’ve trained roughly 100 undergraduate, graduate, a= nd postdoctoral co-workers. I admit that it pains me that I KNOW that the w= omen members of that group will face discrimination that will make it much = harder for them to achieve their full potential than will be the case for m= y former male co-workers. I say that not because I subscribe to a belief in= “evil” (as you put it), but rather to an acceptance of the ext= remely well documented phenomenon of implicit bias. We are all creatures of= our culture and, worldwide, there is a culture in science that works again= st women that reflects hundreds of years of history and tradition. There is= a lot of scholarship in this area, but the most recent example was publish= ed in PNAS in 2012 and showed that, when presented with resumes for lab man= agers that were in every way identical except for the name of the fictitiou= s individual, scientists (men AND women) ranked the man significantly more = highly than the woman and offered “him” a !
 starting salary significantly higher than that offered to “her&= rdquo;. These weren’t “evil” people, they were just peopl= e formed by their own backgrounds and experiences. The PNAS study is availa= ble at http://www.pnas.org/content/early/2012/09/14/1211286109

   But, let me come back to the bottom line, Jim, which I suspect= you consider important. What if it’s a woman who has the next big br= eakthrough idea that advances our field dramatically? And, what if she can&= rsquo;t get that idea recognized as quickly precisely because implicit bias= slows appreciation for her scholarship? You’ll suffer, too, as you w= on’t be able to offer your clients a service that you otherwise would= have become more rapidly aware of. We all like to believe that cream rises= to the top, but, in all honesty, “it’s not what you do, it&rsq= uo;s who you know” goes a long way in science, too. Aurora Clark has = already posted eloquently here on the topic of how proactive steps to incre= ase diversity propagate to the next generation, so I won’t belabor th= is point.

   Returning to the specifics, I’ve been around in this fie= ld a long time. I think that I can legitimately claim to have earned a cert= ain level of experience to comment. Do I think that the International Acade= my of Quantum Molecular Science is ridiculously dominated by old white guys= ? (I say this as an old white guy…) Well, yes, I do. Have I attended= ICQC meetings and been struck by the cronyism in the field and the repetit= ive speakers rosters? Um, yes, I have. Happily, I am at a stage in my caree= r and a level of privilege that I can say suicidal things like this and not= . really. give a damn. But the call for a boycott by my colleagues Professo= rs Carter, Gagliardi, and Krylov was not motivated by a one-time gaffe &nda= sh; it followed years and years of frustration, and the ICQC 2015 speakers = list was the straw that broke their respective colloquial camels’ bac= ks.

   You called this entire discussion “politically correct&r= dquo;. Hmm. Politics is the means by which groups of people come to collect= ive decisions. Taken at literal face value, politically correct sounds like= a good thing to me. In the United States, once it was politically correct = to abolish slavery, provide women voting rights, eliminate school segregati= on, eliminate anti-miscegenation laws, and, most recently, secure the marri= age rights of our gay and lesbian citizens. If advocating for gender equali= ty in science puts me in the same category as earlier advocates for any of = those positions, call me proud to have them as compatriots.

   Some full disclosures:  (1) I’m married to one of t= he three women signatories of the original call for a boycott. I’m ri= diculously proud to have her as a partner. (2) As an Associate Dean, my por= tfolio includes responsibility for trying to increase the representation of= women and underrepresented minorities in my college’s graduate stude= nts, postdocs, and faculty. I care about that passionately. (3) The ICQC or= ganizer to whom I refer to above is a member of the editorial board for the= journal for which I am Editor in Chief. Small world, no? (4) I write posts= that are way too long. Sorry.

Chris
--
Christopher J. Cramer
Elmore H. Northey Professor and
  Associate Dean for Academic Affairs
University of Minnesota
Department of Chemistry and
  College of Science & Engineering
Minneapolis, MN 55455-0431
Phone:  (612) 624-0859 (Chemistry)
Phone:  (612) 624-9371 (CSE)
--------------------------
Mobile: (952) 297-2575
Email:  cramer:umn.edu
Twitter:  :ChemProfCramer
Website:  htt= p://pollux.chem.umn.edu



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel]~[gmail.com --001a11c26ac001c0db04f29b5c1f-- From owner-chemistry@ccl.net Mon Feb 17 12:33:00 2014 From: "Jim Kress ccl_nospam:kressworks.com" To: CCL Subject: CCL: Computational Chemistry, algorithms, and the people who create them Message-Id: <-49732-140217112353-23465-CEZwxBBwQslan8Br+MYnQA^-^server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 17 Feb 2014 11:23:55 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com] Hi Chris and other responders, Just so you can be more aware of my context and perspective: In my career in industry, I made it a point to find and promote the most qualified engineers and scientists I could locate. I do the same in my current nonprofit scientific research organization. The only characteristic I care about are is the person I hire better than me (since I believe the best people higher better people than they to work with them). One interesting result of this philosophy was that I wound up with a large number of women working with me and advancing their careers as a result of my ensuring their superior qualifications and WORK PRODUCT were made well known to ALL levels of management. I did not do this out of a sense of Political Correctness, since the really qualified, hardworking, superior female engineers and scientists were offended when they thought that was the criteria which was to be used to govern their advancement. I did this because they EARNED it. One example is a good friend of mine. She EARNED a BSCE, BSEE, MSEE from U of M Ann Arbor. It wasn't given to her due to her gender, girth, nose size, etc. She WORKED for it. She pushed herself to the limit of her (extremely high) capabilities and EARNED her credentials with honors. She then went into the work force and EARNED her senior management position, where she is responsible for a $1 billion of business products, WORKING her way up from a starting engineer to her current management position. She didn't whine about gender diversity, she IGNORED it. When people tried to use it as a tool on her behalf, she BERATED them for doing so. She was, and is, defining herself by the quality of her WORK, not the physiological configuration of her genitalia. She became, and is, the best Engineer and Engineering Management in her company. She did not whine, mope about and claim "discrimination". She did not boycott or expect a collective of her colleagues to advance her due to her gender. She refused and denigrated that approach. In fact, when I showed her the CCL emails she was incensed and disgusted by the inadequacy and refusal of the complaining women (and men) who were signing petitions, talking about how horrible the people were who disagreed with the complainers as well as the organizers of the ICQC. She has succeeded on her own merits. When she met a barrier, she WORKED around it. She didn't just stop, whine and complain. She WORKED with the people with whom she needed to advance her career. She didn't organize boycotts of them. Bottom line: don't whine, complain, boycott, etc. against so-called "gender inequity", work around it. Organize your own conferences, Demonstrate your own abilities and superior qualifications. Get rid of the "entitlement mentality" and go earn and/ or make your own place in the field. That's what real, successful people do. Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com.^-^.ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com.^-^.ccl.net] On Behalf Of Christopher Cramer cramer- -umn.edu Sent: Sunday, February 16, 2014 10:24 PM To: Kress, Jim Subject: CCL: Computational Chemistry, algorithms, and the people who create them Sent to CCL by: Christopher Cramer [cramer__umn.edu] All, I've been a CCL member since 1989 or so. (Is that about right, Jan?) During that time, I have not posted particularly frequently; but, when I've felt that I could contribute in a productive way, I've done my best to advance our field and assist friends and colleagues by commenting on issues raised in this forum. The recent exchanges about ICQC 2015, focusing on the lack of gender diversity in its original speaker list, and the subsequent back-and-forth as to whether that is a suitable topic for CCL, or even an issue to be concerned about in general, prompts me to this post. Especially, I feel obliged to reply to Jim Kress, in what I hope is a respectful fashion. Jim, you make a living at computational chemistry, i.e., it probably pays your mortgage. Moreover you are a supporter of CCL with actual dollars; thank you for that -- your generosity benefits all of us. As such, I can understand how for you, the value of the forum is in the degree to which it helps you stay on top of the nuts and bolts of the field, and in that regard I hope that my own occasional posts on topics like partial charges, solvation models, etc. have proven useful to you. We've also exchanged email outside of CCL, including very recently, in what I hope has always been a cordial fashion. However, I now hope that you will accept that I, as an academic who is charged in part with training the NEXT generation of computational chemists, may have a more expansive view of what is appropriate for CCL than your own. > From my point of view, if there is something that is hindering the most efficient progress in our field, even if that "something" might fall into the dreaded area of "social science", then attempting to address it through CCL is not merely appropriate, it is worthy of advocacy! You (and others) raised the question of whether the selection criteria of the ICQC 2015 organizers was known, whether anyone had contacted them, etc. Actually, one of the organizers posted on a separate mailing list (devoted to molecular dynamics), that the 26 male speakers had been selected from a slate of 27 (evidently, the one woman had failed to respond). He was shocked that anyone might think that inviting 3.8% female speakers might be regarded as inadequate. He went on to note that upon reviewing the end result, he then solicited suggestions from IAQMS members for some remaining speakers, asking in particular for women. Certainly, if _I_ were a woman, I'd be thrilled to know that my chief qualification for a subsequent invitation was not my science, but a desire to achieve gender balance after the "real" speakers were selected. For the record, you can find this post at https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics- news&F=&S=&P=13069 Jim, I've trained roughly 100 undergraduate, graduate, and postdoctoral co-workers. I admit that it pains me that I KNOW that the women members of that group will face discrimination that will make it much harder for them to achieve their full potential than will be the case for my former male co-workers. I say that not because I subscribe to a belief in "evil" (as you put it), but rather to an acceptance of the extremely well documented phenomenon of implicit bias. We are all creatures of our culture and, worldwide, there is a culture in science that works against women that reflects hundreds of years of history and tradition. There is a lot of scholarship in this area, but the most recent example was published in PNAS in 2012 and showed that, when presented with resumes for lab managers that were in every way identical except for the name of the fictitious individual, scientists (men AND women) ranked the man significantly more highly than the woman and offered "him" a ! starting salary significantly higher than that offered to "her". These weren't "evil" people, they were just people formed by their own backgrounds and experiences. The PNAS study is available at http://www.pnas.org/content/early/2012/09/14/1211286109 But, let me come back to the bottom line, Jim, which I suspect you consider important. What if it's a woman who has the next big breakthrough idea that advances our field dramatically? And, what if she can't get that idea recognized as quickly precisely because implicit bias slows appreciation for her scholarship? You'll suffer, too, as you won't be able to offer your clients a service that you otherwise would have become more rapidly aware of. We all like to believe that cream rises to the top, but, in all honesty, "it's not what you do, it's who you know" goes a long way in science, too. Aurora Clark has already posted eloquently here on the topic of how proactive steps to increase diversity propagate to the next generation, so I won't belabor this point. Returning to the specifics, I've been around in this field a long time. I think that I can legitimately claim to have earned a certain level of experience to comment. Do I think that the International Academy of Quantum Molecular Science is ridiculously dominated by old white guys? (I say this as an old white guy.) Well, yes, I do. Have I attended ICQC meetings and been struck by the cronyism in the field and the repetitive speakers rosters? Um, yes, I have. Happily, I am at a stage in my career and a level of privilege that I can say suicidal things like this and not. really. give a damn. But the call for a boycott by my colleagues Professors Carter, Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed years and years of frustration, and the ICQC 2015 speakers list was the straw that broke their respective colloquial camels' backs. You called this entire discussion "politically correct". Hmm. Politics is the means by which groups of people come to collective decisions. Taken at literal face value, politically correct sounds like a good thing to me. In the United States, once it was politically correct to abolish slavery, provide women voting rights, eliminate school segregation, eliminate anti-miscegenation laws, and, most recently, secure the marriage rights of our gay and lesbian citizens. If advocating for gender equality in science puts me in the same category as earlier advocates for any of those positions, call me proud to have them as compatriots. Some full disclosures: (1) I'm married to one of the three women signatories of the original call for a boycott. I'm ridiculously proud to have her as a partner. (2) As an Associate Dean, my portfolio includes responsibility for trying to increase the representation of women and underrepresented minorities in my college's graduate students, postdocs, and faculty. I care about that passionately. (3) The ICQC organizer to whom I refer to above is a member of the editorial board for the journal for which I am Editor in Chief. Small world, no? (4) I write posts that are way too long. Sorry. Chris -- Christopher J. Cramer Elmore H. Northey Professor and Associate Dean for Academic Affairs University of Minnesota Department of Chemistry and College of Science & Engineering Minneapolis, MN 55455-0431 Phone: (612) 624-0859 (Chemistry) Phone: (612) 624-9371 (CSE) -------------------------- Mobile: (952) 297-2575 Email: cramer:umn.edu Twitter: :ChemProfCramer Website: http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Feb 17 13:08:00 2014 From: "Vel Murugan murugan4chemistry!^!gmail.com" To: CCL Subject: CCL:G: questions about computationnel chemistry problems Message-Id: <-49733-140217120217-7642-guFLo9w61QSNz4kIg22jyg- -server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=001a11c302ccce48ae04f29d1de9 Date: Mon, 17 Feb 2014 22:31:50 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry*gmail.com] --001a11c302ccce48ae04f29d1de9 Content-Type: text/plain; charset=ISO-8859-1 Hi, Sulphuric acid is not a defined solvent in Gaussian. So we cannot use Sulphuric acid as a solvent. For the List of Defined Solvents, look at the following link. http://www.gaussian.com/g_tech/g_ur/k_scrf.htm With Best Regards, *VELMURUGAN G* On Mon, Feb 17, 2014 at 4:08 PM, amal zaboub zaboub.a_-_hotmail.fr < owner-chemistry]|[ccl.net> wrote: > > Sent to CCL by: "amal zaboub" [zaboub.a#hotmail.fr] > how to introduce the sulfiric acid as a solvent in a gaussian input file > > name: zaboub amal > email: zaboub.a,+,hotmail.fr > address: algeria> > > -- *VELMURUGAN G* --001a11c302ccce48ae04f29d1de9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,

=A0=A0 Sulphuric acid is n= ot a defined solvent in Gaussian. So we cannot use Sulphuric acid as a solv= ent. For the List of Defined Solvents, look at the following link.

<= a href=3D"http://www.gaussian.com/g_tech/g_ur/k_scrf.htm">http://www.gaussi= an.com/g_tech/g_ur/k_scrf.htm

With Best Regards,

VELMURUGAN G
=A0=A0=A0=A0=A0=A0= =A0


On Mon, Feb 17, 2014 at 4:08 PM, amal zaboub zaboub.a_-_hotmail.fr <owner-chemistry]|[c= cl.net> wrote:

Sent to CCL by: "amal =A0zaboub" [zaboub.a#hotmail.fr]
how to introduce the sulfiric acid as a solvent in a gaussian input file
name: zaboub amal
email: zaboub.a,+,hotmail.f= r
address: algeria



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--

VELMURUGAN G
--001a11c302ccce48ae04f29d1de9-- From owner-chemistry@ccl.net Mon Feb 17 13:44:00 2014 From: "N. Sukumar nagams(a)rpi.edu" To: CCL Subject: CCL: [CCL] Re: CCL: ICQC shame Message-Id: <-49734-140217122127-23568-XSdmh3DlMr8UpzK6pPCMzA(-)server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Mon, 17 Feb 2014 12:21:52 -0500 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams++rpi.edu] ==============Original message text=============== On Mon, 17 Feb 2014 4:25:03 EST "Sergio Manzetti sergio.manzetti:-:outlook.com" wrote: ... if one feels that some people are unfair, why associate with them? Associate with someone else... Sergio ===========End of original message text=========== But that is precisely what Kadir has suggested! We (men AND women) who find the situation unfair are pledging to boycott ("not associate with") the said conference unless the situation is remedied, and urging like-minded people to do likewise. Those who find the imbalance acceptable or those who feel that "it's not my problem, let the politicians fix it" are free to do as they wish. N. Sukumar Professor of Chemistry Shiv Nadar University, India ---------------------------- "Pursue something so important that even if you fail, the world is better off with you having tried." -- Tim O'Reilly http://as.wiley.com/WileyCDA/WileyTitle/productCd-0470769009.html From owner-chemistry@ccl.net Mon Feb 17 14:18:00 2014 From: "Yavuz Dede dede]_[gazi.edu.tr" To: CCL Subject: CCL: ICQC shame Message-Id: <-49735-140217121428-17908-JGbuXZfLuxqnP2lT2Y96hQ]|[server.ccl.net> X-Original-From: Yavuz Dede Content-Type: multipart/alternative; boundary="------------000209090904060609020408" Date: Mon, 17 Feb 2014 19:14:11 +0200 MIME-Version: 1.0 Sent to CCL by: Yavuz Dede [dede^gazi.edu.tr] This is a multi-part message in MIME format. --------------000209090904060609020408 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Sergio, As a "second X-chromosome deficient human" I used the phrase: ""Y-chromosome deficiency" does not permit doing sound theoretical science." and I could immediately recall many female theoreticians that I liked and learned a lot from reading or listening to. So my point is about the science produced - not about from which gender the producer is; just thought that I'd clarify my point. Thanks, Mr. Yavuz Dede On 17.02.2014 15:40, Sergio Manzetti sergio.manzetti]_[outlook.com wrote: > > > Cuffe, I am not sure it is so appropriate as you nicely put it. There > has already been use of terms such as "Y-chromosome causes" and so on. > This shows that the debate is already heading for an hysteric end, and > that it was not a good idea to post that here on CCL. > > Sergio > > ------------------------------------------------------------------------ > From: owner-chemistry{}ccl.net > To: sergio.manzetti{}gmx.com > Subject: CCL: ICQC shame > Date: Mon, 17 Feb 2014 12:22:04 +0000 > > > > Sent to CCL by: "Salter-Duke, Brian James " > [brian.james.duke=gmail.com] > I am more of an optimist. The petition that the original poster > drew our > attention to now has nearly 400 signatures with an apparent target of > 500. The page reports that the conference organisers have taken > down the > list of speakers. Perhaps the international academy has had > something to > say to the committee that is organising the conference on its behalf. > The academy has had several women members and has mostly had one women > officer out of 5, with two in one term. The 2002 Congress in Bonn was > presided over by a woman. > > I have not been to one of these Congresses since that one in 2002, > but I > have been to two WATOCs. The number of women attendees has been quite > high and increasing over the years. What message does it send to > them if > even the session chairs are all male as well as the main speakers? > > This situation has to change and it looks as if it might. I also draw > your attention to this from Chris Cramer:- > > http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html > > Thanks, Chris. > > I think this is good news, and that discussing the issue here is an > appropriate use of the forum. In my teaching at this point I find > myself having to dismantle a lot of learners inbuilt assumptions about > what they can and cannot do. Sadly in fields where one gender > dominates for cultural or historical reasons, this can be a tough > sell. Changing this landscape will be to all our benefits. > All the best > Laurence Cuffe --------------000209090904060609020408 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Sergio,
As a "second X-chromosome deficient human" I used the phrase:
""Y-chromosome deficiency" does not permit doing sound theoretical science." and I could immediately recall many female theoreticians that I liked and learned a lot from reading or listening to.

So my point is about the science produced - not about from which gender the producer is; just thought that I'd clarify my point.

Thanks,

Mr. Yavuz Dede



On 17.02.2014 15:40, Sergio Manzetti sergio.manzetti]_[outlook.com wrote:


Cuffe, I am not sure it is so appropriate as you nicely put it. There has already been use of terms such as "Y-chromosome causes" and so on. This shows that the debate is already heading for an hysteric end, and that it was not a good idea to post that here on CCL.

Sergio

From: owner-chemistry{}ccl.net
To: sergio.manzetti{}gmx.com
Subject: CCL: ICQC shame
Date: Mon, 17 Feb 2014 12:22:04 +0000



              

              

                

                  

                    


                      Sent to CCL by: "Salter-Duke, Brian James "
                      [brian.james.duke=gmail.com]

                      I am more of an optimist. The petition that the
                      original poster drew our

                      attention to now has nearly 400 signatures with an
                      apparent target of

                      500. The page reports that the conference
                      organisers have taken down the

                      list of speakers. Perhaps the international
                      academy has had something to

                      say to the committee that is organising the
                      conference on its behalf.

                      The academy has had several women members and has
                      mostly had one women

                      officer out of 5, with two in one term. The 2002
                      Congress in Bonn was

                      presided over by a woman. 

                      

                      I have not been to one of these Congresses since
                      that one in 2002, but I

                      have been to two WATOCs. The number of women
                      attendees has been quite

                      high and increasing over the years. What message
                      does it send to them if

                      even the session chairs are all male as well as
                      the main speakers?

                      

                      This situation has to change and it looks as if it
                      might. I also draw

                      your attention to this from Chris Cramer:-

                      

                      http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html

                      

                      Thanks, Chris.

                    

                  

                

                 

              
I think this is good news, and
                  that discussing the issue here is an appropriate use
                  of the forum. In my teaching at this point I find
                  myself having to dismantle a lot of learners inbuilt
                  assumptions about what they can and cannot do. Sadly
                  in fields where one gender dominates for cultural or
                  historical reasons, this can be a tough sell. Changing
                  this landscape will be to all our benefits.

              
All the best

              
Laurence Cuffe

            

          

        

      

    

    

  


--------------000209090904060609020408--


From owner-chemistry@ccl.net Mon Feb 17 14:53:00 2014
From: "Piot Skrzyniarz 236083%gmail.com" 
To: CCL
Subject: CCL:G: questions about computationnel chemistry problems
Message-Id: <-49736-140217123514-2207-7VSTKgdC2g6KL4MWrsKZ4A-*-server.ccl.net>
X-Original-From: Piot Skrzyniarz <236083..gmail.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=UTF-8; format=flowed
Date: Mon, 17 Feb 2014 18:34:32 +0100
MIME-Version: 1.0


Sent to CCL by: Piot Skrzyniarz [236083 ~ gmail.com]
Hello,

     Try this 
http://www.researchgate.net/post/How_to_make_calculations_with_taking_H2SO4_into_account_as_a_solvent_in_Gaussian_09 


Best Regards,
Piotr Skrzyniarz,
Scientific Association of Physics Students
Nicolaus Copernicus University

W dniu 2014-02-17 11:38, amal zaboub zaboub.a_-_hotmail.fr pisze:
> Sent to CCL by: "amal  zaboub" [zaboub.a#hotmail.fr]
> how to introduce the sulfiric acid as a solvent in a gaussian input file
>
> name: zaboub amal
> email: zaboub.a,+,hotmail.fr
> address: algeria>
>


From owner-chemistry@ccl.net Mon Feb 17 15:28:00 2014
From: "Herbert Fruchtl herbert.fruchtl++st-andrews.ac.uk" 
To: CCL
Subject: CCL:G: questions about computationnel chemistry problems
Message-Id: <-49737-140217145002-30005-Hwtzp9arFQVv2fPgmL5xAw-#-server.ccl.net>
X-Original-From: Herbert Fruchtl 
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 17 Feb 2014 19:49:41 +0000
MIME-Version: 1.0


Sent to CCL by: Herbert Fruchtl [herbert.fruchtl++st-andrews.ac.uk]
That's a bit blunt. The "Solvent=..." keyword is mainly a shortcut for setting 
the dielectric constant. If you know the dielectric constant of the sulphuric 
acid, you can set it directly via the "Dielectric" keyword. The page Vel 
mentions says that for an ionic solvent, you may have to set more parameters via 
the "Read" option. There are probably more knowledgeable people than me who can 
advise you how to determine those.

And please choose a bit more specific email subjects. We know you are asking 
about computational chemistry. Otherwise you wouldn't post to CCL.

Cheers,

   Herbert

On 17/02/14 17:01, Vel Murugan murugan4chemistry!^!gmail.com wrote:
> Hi,
>
>     Sulphuric acid is not a defined solvent in Gaussian. So we cannot use
> Sulphuric acid as a solvent. For the List of Defined Solvents, look at the
> following link.
>
> http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
>
> With Best Regards,
>
> *VELMURUGAN G*
>
>
>
> On Mon, Feb 17, 2014 at 4:08 PM, amal zaboub zaboub.a_-_hotmail.fr
>   > wrote:
>
>
>     Sent to CCL by: "amal  zaboub" [zaboub.a#hotmail.fr ]
>     how to introduce the sulfiric acid as a solvent in a gaussian input file
>
>     name: zaboub amal
>     email: zaboub.a,+,hotmail.fr 
>     address: algeria>     E-mail to subscribers: CHEMISTRY/./ccl.net  or use:>
>     E-mail to administrators: CHEMISTRY-REQUEST/./ccl.net
>      or use>
>
>
>
>
> --
>
> *VELMURUGAN G*

-- 
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532


From owner-chemistry@ccl.net Mon Feb 17 16:03:00 2014
From: "Yavuz Dede dede|*|gazi.edu.tr" 
To: CCL
Subject: CCL: ICQC shame
Message-Id: <-49738-140217152635-31304-1eylyLt+3Bdx8NrluE8rkw#server.ccl.net>
X-Original-From: Yavuz Dede 
Content-Type: multipart/alternative;
 boundary="------------030606080609090302040701"
Date: Mon, 17 Feb 2014 22:26:23 +0200
MIME-Version: 1.0


Sent to CCL by: Yavuz Dede [dede_._gazi.edu.tr]
This is a multi-part message in MIME format.
--------------030606080609090302040701
Content-Type: text/plain; charset=UTF-8; format=flowed
Content-Transfer-Encoding: 7bit

Sorry, the original message* I've sent to the list reads:
"does not _*prevent*_" NOT does not permit of course!

*On 16.02.2014 15:27, Yavuz Dede dede~~gazi.edu.tr wrote:

ydd


On 17.02.2014 19:14, Yavuz Dede dede]_[gazi.edu.tr wrote:
> Sergio,
> As a "second X-chromosome deficient human" I used the phrase:
> ""Y-chromosome deficiency" does not permit doing sound theoretical 
> science." and I could immediately recall many female theoreticians 
> that I liked and learned a lot from reading or listening to.
>
> So my point is about the science produced - not about from which 
> gender the producer is; just thought that I'd clarify my point.
>
> Thanks,
>
> Mr. Yavuz Dede
>
>
>
> On 17.02.2014 15:40, Sergio Manzetti sergio.manzetti]_[outlook.com wrote:
>>
>>
>> Cuffe, I am not sure it is so appropriate as you nicely put it. There 
>> has already been use of terms such as "Y-chromosome causes" and so 
>> on. This shows that the debate is already heading for an hysteric 
>> end, and that it was not a good idea to post that here on CCL.
>>
>> Sergio
>>
>> ------------------------------------------------------------------------
>> From: owner-chemistry{}ccl.net
>> To: sergio.manzetti{}gmx.com
>> Subject: CCL: ICQC shame
>> Date: Mon, 17 Feb 2014 12:22:04 +0000
>>
>>
>>
>>     Sent to CCL by: "Salter-Duke, Brian James "
>>     [brian.james.duke=gmail.com]
>>     I am more of an optimist. The petition that the original poster
>>     drew our
>>     attention to now has nearly 400 signatures with an apparent target of
>>     500. The page reports that the conference organisers have taken
>>     down the
>>     list of speakers. Perhaps the international academy has had
>>     something to
>>     say to the committee that is organising the conference on its behalf.
>>     The academy has had several women members and has mostly had one
>>     women
>>     officer out of 5, with two in one term. The 2002 Congress in Bonn was
>>     presided over by a woman.
>>
>>     I have not been to one of these Congresses since that one in
>>     2002, but I
>>     have been to two WATOCs. The number of women attendees has been quite
>>     high and increasing over the years. What message does it send to
>>     them if
>>     even the session chairs are all male as well as the main speakers?
>>
>>     This situation has to change and it looks as if it might. I also draw
>>     your attention to this from Chris Cramer:-
>>
>>     http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html
>>
>>     Thanks, Chris.
>>
>> I think this is good news, and that discussing the issue here is an 
>> appropriate use of the forum. In my teaching at this point I find 
>> myself having to dismantle a lot of learners inbuilt assumptions 
>> about what they can and cannot do. Sadly in fields where one gender 
>> dominates for cultural or historical reasons, this can be a tough 
>> sell. Changing this landscape will be to all our benefits.
>> All the best
>> Laurence Cuffe
>


--------------030606080609090302040701
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: 8bit


  
    
  
  
    Sorry, the original
      message* I've sent to the list reads:

      "does not prevent" NOT does not permit of course!

    

    *On 16.02.2014 15:27,
      Yavuz Dede dede~~gazi.edu.tr wrote:

      

      ydd

      

      

    
    
On 17.02.2014 19:14, Yavuz Dede
      dede]_[gazi.edu.tr wrote:

    

    

      
      Sergio,

      As a "second X-chromosome deficient human" I used the phrase:

      ""Y-chromosome deficiency" does not permit doing sound theoretical
      science." and I could immediately recall many female theoreticians
      that I liked and learned a lot from reading or listening to.

      

      So my point is about the science produced - not about from which
      gender the producer is; just thought that I'd clarify my point.

      

      Thanks,

      

      Mr. Yavuz Dede

      

      

      

      
On 17.02.2014 15:40, Sergio Manzetti
        sergio.manzetti]_[outlook.com wrote:

      

      

        
        


          


            
Cuffe, I am not sure it is so appropriate as
              you nicely put it. There has already been use of terms
              such as "Y-chromosome causes" and so on. This shows that
              the debate is already heading for an hysteric end, and
              that it was not a good idea to post that here on CCL. 

              

              Sergio

              

              

                
From: owner-chemistry{}ccl.net

                To: sergio.manzetti{}gmx.com

                Subject: CCL: ICQC shame

                Date: Mon, 17 Feb 2014 12:22:04 +0000

                

                


                

                
 

                

                  

                    

                      


                        Sent to CCL by: "Salter-Duke, Brian James "
                        [brian.james.duke=gmail.com]

                        I am more of an optimist. The petition that the
                        original poster drew our

                        attention to now has nearly 400 signatures with
                        an apparent target of

                        500. The page reports that the conference
                        organisers have taken down the

                        list of speakers. Perhaps the international
                        academy has had something to

                        say to the committee that is organising the
                        conference on its behalf.

                        The academy has had several women members and
                        has mostly had one women

                        officer out of 5, with two in one term. The 2002
                        Congress in Bonn was

                        presided over by a woman. 

                        

                        I have not been to one of these Congresses since
                        that one in 2002, but I

                        have been to two WATOCs. The number of women
                        attendees has been quite

                        high and increasing over the years. What message
                        does it send to them if

                        even the session chairs are all male as well as
                        the main speakers?

                        

                        This situation has to change and it looks as if
                        it might. I also draw

                        your attention to this from Chris Cramer:-

                        

                        http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html

                        

                        Thanks, Chris.

                      

                    

                  

                   

                
I think this is good news, and
                    that discussing the issue here is an appropriate use
                    of the forum. In my teaching at this point I find
                    myself having to dismantle a lot of learners inbuilt
                    assumptions about what they can and cannot do. Sadly
                    in fields where one gender dominates for cultural or
                    historical reasons, this can be a tough sell.
                    Changing this landscape will be to all our benefits.

                
All the best

                
Laurence Cuffe

              

            

          

        

      

      

    

    

  


--------------030606080609090302040701--


From owner-chemistry@ccl.net Mon Feb 17 17:01:00 2014
From: "Salter-Duke, Brian James - brian.james.duke[]gmail.com" 
To: CCL
Subject: CCL: Computational Chemistry, algorithms, and the people who create them
Message-Id: <-49739-140217161136-8268-4FMTU538Fn6zfcXyHph0OA*o*server.ccl.net>
X-Original-From: "Salter-Duke, Brian James -" 
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Tue, 18 Feb 2014 08:11:23 +1100
MIME-Version: 1.0


Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke^^^gmail.com]
The suggestion of organize your own conferences has been made several
times. We are not talking about relatively small local conferences. The
Congresses organised by IAQMS, along with the WATOC conferences, are the
most important international conferences in our field. We can not start
> from scratch. We have to reform and develop what we have.

You are correct that many women in our field are excellent and stand
on their own efforts. That is why they should be invited as speakers and
session chairs to these international conferences. 

We can and must complain about the situation with this conference to be
held next year. There is time to change things.

Brian Duke.

On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress ccl_nospam:kressworks.com wrote:
> 
> Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]
> Hi Chris and other responders,
> 
> Just so you can be more aware of my context and perspective:
> 
> In my career in industry, I made it a point to find and promote the most
> qualified engineers and scientists I could locate.  I do the same in my
> current nonprofit scientific research organization.  The only characteristic
> I care about are is the person I hire better than me (since I believe the
> best people higher better people than they to work with them).  
> 
> One interesting result of this philosophy was that I wound up with a large
> number of women working with me and advancing their careers as a result of
> my ensuring their superior qualifications and WORK PRODUCT were made well
> known to ALL levels of management.  I did not do this out of a sense of
> Political Correctness, since the really qualified, hardworking, superior
> female engineers and scientists were offended when they thought that was the
> criteria which was to be used to govern their advancement.  I did this
> because they EARNED it.
> 
> One example is a good friend of mine.  She EARNED a BSCE, BSEE, MSEE from U
> of M Ann Arbor.  It wasn't given to her due to her gender, girth, nose size,
> etc.  She WORKED for it.  She pushed herself to the limit of her (extremely
> high) capabilities and EARNED her credentials with honors.  She then went
> into the work force and EARNED her senior management position, where she is
> responsible for a $1 billion of business products, WORKING her way up from a
> starting engineer to her current management position.  She didn't whine
> about gender diversity, she IGNORED it.  When people tried to use it as a
> tool on her behalf, she BERATED them for doing so.  She was, and is,
> defining herself by the quality of her WORK, not the physiological
> configuration of her genitalia.  She became, and is, the best Engineer and
> Engineering Management in her company.
> 
> She did not whine, mope about and claim "discrimination".  She did not
> boycott or expect a collective of her colleagues to advance her due to her
> gender.  She refused and denigrated that approach.  
> 
> In fact, when I showed her the CCL emails she was incensed and disgusted by
> the inadequacy and refusal of the complaining women (and men) who were
> signing petitions, talking about how horrible the people were who disagreed
> with the complainers as well as the organizers of the ICQC.
> 
> She has succeeded on her own merits.  When she met a barrier, she WORKED
> around it.  She didn't just stop, whine and complain.  She WORKED with the
> people with whom she needed to advance her career.  She didn't organize
> boycotts of them.
> 
> Bottom line: don't whine, complain, boycott, etc. against so-called "gender
> inequity", work around it.  Organize your own conferences,  Demonstrate your
> own abilities and superior qualifications.  Get rid of the "entitlement
> mentality" and go earn and/ or make your own place in the field.  That's
> what real, successful people do.
> 
> Jim
> 
> 
> -----Original Message-----
> > From: owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net] On Behalf Of
> Christopher Cramer cramer- -umn.edu
> Sent: Sunday, February 16, 2014 10:24 PM
> To: Kress, Jim 
> Subject: CCL: Computational Chemistry, algorithms, and the people who create
> them
> 
> 
> Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,
>  
>    I've been a CCL member since 1989 or so. (Is that about right, Jan?)
> During that time, I have not posted particularly frequently; but, when I've
> felt that I could contribute in a productive way, I've done my best to
> advance our field and assist friends and colleagues by commenting on issues
> raised in this forum.
>  
>    The recent exchanges about ICQC 2015, focusing on the lack of gender
> diversity in its original speaker list, and the subsequent back-and-forth as
> to whether that is a suitable topic for CCL, or even an issue to be
> concerned about in general, prompts me to this post. Especially, I feel
> obliged to reply to Jim Kress, in what I hope is a respectful fashion.
>  
>    Jim, you make a living at computational chemistry, i.e., it probably pays
> your mortgage. Moreover you are a supporter of CCL with actual dollars;
> thank you for that -- your generosity benefits all of us. As such, I can
> understand how for you, the value of the forum is in the degree to which it
> helps you stay on top of the nuts and bolts of the field, and in that regard
> I hope that my own occasional posts on topics like partial charges,
> solvation  models, etc. have proven useful to you. We've also exchanged
> email outside of CCL, including very recently, in what I hope has always
> been a cordial fashion.
>  
>    However, I now hope that you will accept that I, as an academic who is
> charged in part with training the NEXT generation of computational chemists,
> may have a more expansive view of what is appropriate for CCL than your own.
> > From my point of view, if there is something that is hindering the most
> efficient progress in our field, even if that "something" might fall into
> the dreaded area of "social science", then attempting to address it through
> CCL is not merely appropriate, it is worthy of advocacy!
>  
>    You (and others) raised the question of whether the selection criteria of
> the ICQC 2015 organizers was known, whether anyone had contacted them, etc.
> Actually, one of the organizers posted on a separate mailing list (devoted
> to molecular dynamics), that the 26 male speakers had been selected from a
> slate of 27 (evidently, the one woman had failed to respond). He was shocked
> that anyone might think that inviting 3.8% female speakers might be regarded
> as inadequate. He went on to note that upon reviewing the end result, he
> then solicited suggestions from IAQMS members for some remaining speakers,
> asking in particular for women. Certainly, if _I_ were a woman, I'd be
> thrilled to know that my chief qualification for a subsequent invitation was
> not my science, but a desire to achieve gender balance after the "real"
> speakers were selected. For the record, you can find this post at
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics-
> news&F=&S=&P=13069
>  
>    Jim, I've trained roughly 100 undergraduate, graduate, and postdoctoral
> co-workers. I admit that it pains me that I KNOW that the women members of
> that group will face discrimination that will make it much harder for them
> to achieve their full potential than will be the case for my former male
> co-workers. I say that not because I subscribe to a belief in "evil" (as you
> put it), but rather to an acceptance of the extremely well documented
> phenomenon of implicit bias. We are all creatures of our culture and,
> worldwide, there is a culture in science that works against women that
> reflects hundreds of years of history and tradition. There is a lot of
> scholarship in this area, but the most recent example was published in PNAS
> in 2012 and showed that, when presented with resumes for lab managers that
> were in every way identical except for the name of the fictitious
> individual, scientists (men AND women) ranked the man significantly more
> highly than the woman and offered "him" a !
>  starting salary significantly higher than that offered to "her". These
> weren't "evil" people, they were just people formed by their own backgrounds
> and experiences. The PNAS study is available at
> http://www.pnas.org/content/early/2012/09/14/1211286109
>  
>    But, let me come back to the bottom line, Jim, which I suspect you
> consider important. What if it's a woman who has the next big breakthrough
> idea that advances our field dramatically? And, what if she can't get that
> idea recognized as quickly precisely because implicit bias slows
> appreciation for her scholarship? You'll suffer, too, as you won't be able
> to offer your clients a service that you otherwise would have become more
> rapidly aware of. We all like to believe that cream rises to the top, but,
> in all honesty, "it's not what you do, it's who you know" goes a long way in
> science, too. Aurora Clark has already posted eloquently here on the topic
> of how proactive steps to increase diversity propagate to the next
> generation, so I won't belabor this point.
>  
>    Returning to the specifics, I've been around in this field a long time. I
> think that I can legitimately claim to have earned a certain level of
> experience to comment. Do I think that the International Academy of Quantum
> Molecular Science is ridiculously dominated by old white guys? (I say this
> as an old white guy.) Well, yes, I do. Have I attended ICQC meetings and
> been struck by the cronyism in the field and the repetitive speakers
> rosters? Um, yes, I have. Happily, I am at a stage in my career and a level
> of privilege that I can say suicidal things like this and not. really. give
> a damn. But the call for a boycott by my colleagues Professors Carter,
> Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed
> years and years of frustration, and the ICQC 2015 speakers list was the
> straw that broke their respective colloquial camels' backs.
>  
>    You called this entire discussion "politically correct". Hmm. Politics is
> the means by which groups of people come to collective decisions. Taken at
> literal face value, politically correct sounds like a good thing to me. In
> the United States, once it was politically correct to abolish slavery,
> provide women voting rights, eliminate school segregation, eliminate
> anti-miscegenation laws, and, most recently, secure the marriage rights of
> our gay and lesbian citizens. If advocating for gender equality in science
> puts me in the same category as earlier advocates for any of those
> positions, call me proud to have them as compatriots.
>  
>    Some full disclosures:  (1) I'm married to one of the three women
> signatories of the original call for a boycott. I'm ridiculously proud to
> have her as a partner. (2) As an Associate Dean, my portfolio includes
> responsibility for trying to increase the representation of women and
> underrepresented minorities in my college's graduate students, postdocs, and
> faculty. I care about that passionately. (3) The ICQC organizer to whom I
> refer to above is a member of the editorial board for the journal for which
> I am Editor in Chief. Small world, no? (4) I write posts that are way too
> long. Sorry.
>  
> Chris
> --
> Christopher J. Cramer
> Elmore H. Northey Professor and
>   Associate Dean for Academic Affairs
> University of Minnesota
> Department of Chemistry and
>   College of Science & Engineering
> Minneapolis, MN 55455-0431
> Phone:  (612) 624-0859 (Chemistry)
> Phone:  (612) 624-9371 (CSE)
> --------------------------
> Mobile: (952) 297-2575
> Email:  cramer:umn.edu
> Twitter:  :ChemProfCramer
> Website:  http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> 

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke*monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia


From owner-chemistry@ccl.net Mon Feb 17 17:36:00 2014
From: "Paul.M.Mathias:-:fluor.com" 
To: CCL
Subject: CCL: ICQC shame
Message-Id: <-49740-140217162157-17031-ozbKPj+hPPU8JvLVWHrDrQ(!)server.ccl.net>
X-Original-From: Paul.M.Mathias|,|fluor.com
Content-Type: multipart/alternative; boundary="=_alternative 0075592F88257C82_="
Date: Mon, 17 Feb 2014 13:21:46 -0800
MIME-Version: 1.0


Sent to CCL by: Paul.M.Mathias(~)fluor.com
This is a multipart message in MIME format.
--=_alternative 0075592F88257C82_=
MIME-Version: 1.0
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

All,

My 2=A2  worth is that simple measures will be helpful over the longer time =

frame.

I'm the father of three daughters, all now adults.  When they were young, =

and I took them shopping with me on the weekend, we'd often meet =

acquaintances from work (small town!).  If it was a woman, my daughter =

would ask me, "Is she a secretary?"  Before I get flamed I should add that =

I have nothing against admin folks, but I looked for ways to remove the =

self-imposed glass ceiling.  I asked for a meeting with the teacher.  When =

I told her my issue, she said she would do something about it.  Over the =

next few months and even years, my daughters would excitedly  tell me =

about the talks they had at school from people (often, but not always, =

women) who did most interesting stuff at work.

Another story, which some of you may have experienced, is one my daughter =

had in her freshman year.  She enrolled for an advanced math class.  On =

the first day she walked into the classroom and found 5 or 6 boys sitting =

there.  They asked her what she was doing there, and she asked whether =

this was where Mathxyz was scheduled to meet?  "You are taking Mathxyz?" =

they asked.

Biases are often unconscious, and widely ingrained.  It will take many =

(often small) efforts to eliminate them.

Paul Mathias



> From:   "Yavuz Dede dede]_[gazi.edu.tr" 
To:     "Mathias, Paul M. " , =

Date:   02/17/2014 11:50 AM
Subject:        CCL: ICQC shame
Sent by:        owner-chemistry+paul.m.mathias=3D=3Dfluor.com/a\ccl.net



Sergio,
As a "second X-chromosome deficient human" I used the phrase:
""Y-chromosome deficiency" does not permit doing sound theoretical =

science." and I could immediately recall many female theoreticians that I =

liked and learned a lot from reading or listening to.

So my point is about the science produced - not about from which gender =

the producer is; just thought that I'd clarify my point.

Thanks,

Mr. Yavuz Dede



On 17.02.2014 15:40, Sergio Manzetti sergio.manzetti]_[outlook.com wrote:


Cuffe, I am not sure it is so appropriate as you nicely put it. There has =

already been use of terms such as "Y-chromosome causes" and so on. This =

shows that the debate is already heading for an hysteric end, and that it =

was not a good idea to post that here on CCL. =


Sergio

> From: owner-chemistry{}ccl.net
To: sergio.manzetti{}gmx.com
Subject: CCL: ICQC shame
Date: Mon, 17 Feb 2014 12:22:04 +0000





Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke=3Dgmail.com]
I am more of an optimist. The petition that the original poster drew our
attention to now has nearly 400 signatures with an apparent target of
500. The page reports that the conference organisers have taken down the
list of speakers. Perhaps the international academy has had something to
say to the committee that is organising the conference on its behalf.
The academy has had several women members and has mostly had one women
officer out of 5, with two in one term. The 2002 Congress in Bonn was
presided over by a woman. =


I have not been to one of these Congresses since that one in 2002, but I
have been to two WATOCs. The number of women attendees has been quite
high and increasing over the years. What message does it send to them if
even the session chairs are all male as well as the main speakers?

This situation has to change and it looks as if it might. I also draw
your attention to this from Chris Cramer:-

http://pollux.chem.umn.edu/CompChemGenderEquity_140216.html

Thanks, Chris.
 =

I think this is good news, and that discussing the issue here is an =

appropriate use of the forum. In my teaching at this point I find myself =

having to dismantle a lot of learners inbuilt assumptions about what they =

can and cannot do. Sadly in fields where one gender dominates for cultural =

or historical reasons, this can be a tough sell. Changing this landscape =

will be to all our benefits.
All the best
Laurence Cuffe

------------------------------------------------------------
The information transmitted is intended only for the person =

or entity to which it is addressed and may contain =

proprietary, business-confidential and/or privileged material.  =

If you are not the intended recipient of this message you are =

hereby notified that any use, review, retransmission, dissemination, =

distribution, reproduction or any action taken in reliance upon =

this message is prohibited. If you received this in error, please =

contact the sender and delete the material from any computer.  =


Any views expressed in this message are those of the individual =

sender and may not necessarily reflect the views of the company.  =

------------------------------------------------------------

--=_alternative 0075592F88257C82_=
MIME-Version: 1.0
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

All,



My 2=A2=

 worth is that simple measures will be helpful over the longer time
frame.



I'm the father of three daughters, a=
ll
now adults.  When they were young, and I took them shopping with me
on the weekend, we'd often meet acquaintances from work (small town!).
 If it was a woman, my daughter would ask me, "Is she a secretary=
?"
 Before I get flamed I should add that I have nothing against admin
folks, but I looked for ways to remove the self-imposed glass ceiling.
 I asked for a meeting with the teacher.  When I told her my
issue, she said she would do something about it.  Over the next few
months and even years, my daughters would excitedly  tell me about
the talks they had at school from people (often, but not always, women)
who did most interesting stuff at work.



Another story, which some of you may
have experienced, is one my daughter had in her freshman year.  She
enrolled for an advanced math class.  On the first day she walked
into the classroom and found 5 or 6 boys sitting there.  They asked
her what she was doing there, and she asked whether this was where Mathxyz
was scheduled to meet?  "You are taking Mathxyz?" they asked=
.



Biases are often unconscious, and wi=
dely
ingrained.  It will take many (often small) efforts to eliminate them.=




Paul Mathias







From:     =
 
 "Yavuz Dede dede]_[gaz=
i.edu.tr"
<owner-chemistry/a\ccl.net>

To:     &n=
bsp;
 "Mathias, Paul
M. " <paul.m.mathias/a\fluor.com>, 

Date:     =
 
 02/17/2014 11:50 AM

Subject:   &nbs=
p;
   CCL: ICQC shame

Sent by:   &nbs=
p;
   owner-chemistry+paul=
.m.mathias=3D=3Dfluor.com/a\ccl.net









Sergio,

As a "second X-chromosome deficient human" I used the phrase:

""Y-chromosome deficiency" does not permit doing sound theor=
etical
science." and I could immediately recall many female theoreticians
that I liked and learned a lot from reading or listening to.



So my point is about the science produced - not about from which gender
the producer is; just thought that I'd clarify my point.



Thanks,



Mr. Yavuz Dede







On 17.02.2014 15:40, Sergio Manzetti sergio.manzetti]_[o=
utlook.com
wrote:





Cuffe, I am not sure it is so appropriate as you nicely
put it. There has already been use of terms such as "Y-chromosome
causes" and so on. This shows that the debate is already heading for
an hysteric end, and that it was not a good idea to post that here on CCL.




Sergio





From: owner-chemistry{}ccl.net

To: sergio.manzetti{}gmx.com

Subject: CCL: ICQC shame

Date: Mon, 17 Feb 2014 12:22:04 +0000











Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke=3Dg=
mail.com]

I am more of an optimist. The petition that the original poster drew our

attention to now has nearly 400 signatures with an apparent target of

500. The page reports that the conference organisers have taken down the

list of speakers. Perhaps the international academy has had something to

say to the committee that is organising the conference on its behalf.

The academy has had several women members and has mostly had one women

officer out of 5, with two in one term. The 2002 Congress in Bonn was

presided over by a woman. 



I have not been to one of these Congresses since that one in 2002, but
I

have been to two WATOCs. The number of women attendees has been quite

high and increasing over the years. What message does it send to them if

even the session chairs are all male as well as the main speakers?



This situation has to change and it looks as if it might. I also draw

your attention to this from Chris Cramer:-



http://pollux.chem.umn=
.edu/CompChemGenderEquity_140216.html



Thanks, Chris.

 

I think this is good news, and that discussing =
;the
issue here is an appropriate use of the forum. In my teaching at this point
I find myself having to dismantle a lot of learners inbuilt assumptions
about what they can and cannot do. Sadly in fields where one gender dominat=
es
for cultural or historical reasons, this can be a tough sell. Changing
this landscape will be to all our benefits.

All the best

Laurence Cuffe



------------------------------------------------------------

The information transmitted is intended only for the person 

or entity to which it is addressed and may contain 

proprietary, business-confidential and/or privileged material.  

If you are not the intended recipient of this message you are 

hereby notified that any use, review, retransmission, dissemination, 

distribution, reproduction or any action taken in reliance upon 

this message is prohibited. If you received this in error, please 

contact the sender and delete the material from any computer.  



Any views expressed in this message are those of the individual 

sender and may not necessarily reflect the views of the company.  

------------------------------------------------------------

--=_alternative 0075592F88257C82_=--


From owner-chemistry@ccl.net Mon Feb 17 20:23:00 2014
From: "Richard Tia richtiagh###gmail.com" 
To: CCL
Subject: CCL: Computational Chemistry, algorithms, and the people who create them
Message-Id: <-49741-140217194521-353-umfuewUf7Lr1WyIB6sKbWw===server.ccl.net>
X-Original-From: Richard Tia 
Content-Type: multipart/alternative; boundary=047d7bd7583ad4093404f2a39592
Date: Tue, 18 Feb 2014 00:45:14 +0000
MIME-Version: 1.0


Sent to CCL by: Richard Tia [richtiagh:gmail.com]
--047d7bd7583ad4093404f2a39592
Content-Type: text/plain; charset=ISO-8859-1

Dear All,

I kind of think that this debate would have been more informative for some
of us if someone could stick out his/her neck and say that "why is such and
such a female scientist who has accomplished so much in our field not on
that list and such and such a male scientist who has not accomplished as
much is on the list?". That way some of us would have something more
concrete to think and  talk about. As it stands, things are a bit fuzzy.
How many women should be enough? Should it be 50-50? Should be the
percentage of women on the list be equal to the proportion of women in the
general population or there should just be a woman there somewhere?
Just out of curiosity, how many African scientists are on that list? How
many are from India or Brazil or the so-called Third World? Do we know what
it would do for young science students in these places if they were to see
one of their "own" speaking in these conferences and/or chairing them?
Should we start pushing for "continental" equity now? Should equity just be
about gender? I think it will just be easier to let scientific
accomplishments be the criteria rather than trying to cater for gender
equity. There should be more to equity than just gender.

Thanks

Richard Tia
Department of Chemistry
KNUST. Kumasi
GHANA, West Africa.


On Mon, Feb 17, 2014 at 9:11 PM, Salter-Duke, Brian James 
brian.james.duke[]gmail.com  wrote:

>
> Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke^^^
> gmail.com]
> The suggestion of organize your own conferences has been made several
> times. We are not talking about relatively small local conferences. The
> Congresses organised by IAQMS, along with the WATOC conferences, are the
> most important international conferences in our field. We can not start
> > from scratch. We have to reform and develop what we have.
>
> You are correct that many women in our field are excellent and stand
> on their own efforts. That is why they should be invited as speakers and
> session chairs to these international conferences.
>
> We can and must complain about the situation with this conference to be
> held next year. There is time to change things.
>
> Brian Duke.
>
> On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress ccl_nospam:
> kressworks.com wrote:
> >
> > Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]
> > Hi Chris and other responders,
> >
> > Just so you can be more aware of my context and perspective:
> >
> > In my career in industry, I made it a point to find and promote the most
> > qualified engineers and scientists I could locate.  I do the same in my
> > current nonprofit scientific research organization.  The only
> characteristic
> > I care about are is the person I hire better than me (since I believe the
> > best people higher better people than they to work with them).
> >
> > One interesting result of this philosophy was that I wound up with a
> large
> > number of women working with me and advancing their careers as a result
> of
> > my ensuring their superior qualifications and WORK PRODUCT were made well
> > known to ALL levels of management.  I did not do this out of a sense of
> > Political Correctness, since the really qualified, hardworking, superior
> > female engineers and scientists were offended when they thought that was
> the
> > criteria which was to be used to govern their advancement.  I did this
> > because they EARNED it.
> >
> > One example is a good friend of mine.  She EARNED a BSCE, BSEE, MSEE
> from U
> > of M Ann Arbor.  It wasn't given to her due to her gender, girth, nose
> size,
> > etc.  She WORKED for it.  She pushed herself to the limit of her
> (extremely
> > high) capabilities and EARNED her credentials with honors.  She then went
> > into the work force and EARNED her senior management position, where she
> is
> > responsible for a $1 billion of business products, WORKING her way up
> from a
> > starting engineer to her current management position.  She didn't whine
> > about gender diversity, she IGNORED it.  When people tried to use it as a
> > tool on her behalf, she BERATED them for doing so.  She was, and is,
> > defining herself by the quality of her WORK, not the physiological
> > configuration of her genitalia.  She became, and is, the best Engineer
> and
> > Engineering Management in her company.
> >
> > She did not whine, mope about and claim "discrimination".  She did not
> > boycott or expect a collective of her colleagues to advance her due to
> her
> > gender.  She refused and denigrated that approach.
> >
> > In fact, when I showed her the CCL emails she was incensed and disgusted
> by
> > the inadequacy and refusal of the complaining women (and men) who were
> > signing petitions, talking about how horrible the people were who
> disagreed
> > with the complainers as well as the organizers of the ICQC.
> >
> > She has succeeded on her own merits.  When she met a barrier, she WORKED
> > around it.  She didn't just stop, whine and complain.  She WORKED with
> the
> > people with whom she needed to advance her career.  She didn't organize
> > boycotts of them.
> >
> > Bottom line: don't whine, complain, boycott, etc. against so-called
> "gender
> > inequity", work around it.  Organize your own conferences,  Demonstrate
> your
> > own abilities and superior qualifications.  Get rid of the "entitlement
> > mentality" and go earn and/ or make your own place in the field.  That's
> > what real, successful people do.
> >
> > Jim
> >
> >
> > -----Original Message-----
> > > From: owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net
> > [mailto:owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net] On Behalf
> Of
> > Christopher Cramer cramer- -umn.edu
> > Sent: Sunday, February 16, 2014 10:24 PM
> > To: Kress, Jim
> > Subject: CCL: Computational Chemistry, algorithms, and the people who
> create
> > them
> >
> >
> > Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,
> >
> >    I've been a CCL member since 1989 or so. (Is that about right, Jan?)
> > During that time, I have not posted particularly frequently; but, when
> I've
> > felt that I could contribute in a productive way, I've done my best to
> > advance our field and assist friends and colleagues by commenting on
> issues
> > raised in this forum.
> >
> >    The recent exchanges about ICQC 2015, focusing on the lack of gender
> > diversity in its original speaker list, and the subsequent
> back-and-forth as
> > to whether that is a suitable topic for CCL, or even an issue to be
> > concerned about in general, prompts me to this post. Especially, I feel
> > obliged to reply to Jim Kress, in what I hope is a respectful fashion.
> >
> >    Jim, you make a living at computational chemistry, i.e., it probably
> pays
> > your mortgage. Moreover you are a supporter of CCL with actual dollars;
> > thank you for that -- your generosity benefits all of us. As such, I can
> > understand how for you, the value of the forum is in the degree to which
> it
> > helps you stay on top of the nuts and bolts of the field, and in that
> regard
> > I hope that my own occasional posts on topics like partial charges,
> > solvation  models, etc. have proven useful to you. We've also exchanged
> > email outside of CCL, including very recently, in what I hope has always
> > been a cordial fashion.
> >
> >    However, I now hope that you will accept that I, as an academic who is
> > charged in part with training the NEXT generation of computational
> chemists,
> > may have a more expansive view of what is appropriate for CCL than your
> own.
> > > From my point of view, if there is something that is hindering the most
> > efficient progress in our field, even if that "something" might fall into
> > the dreaded area of "social science", then attempting to address it
> through
> > CCL is not merely appropriate, it is worthy of advocacy!
> >
> >    You (and others) raised the question of whether the selection
> criteria of
> > the ICQC 2015 organizers was known, whether anyone had contacted them,
> etc.
> > Actually, one of the organizers posted on a separate mailing list
> (devoted
> > to molecular dynamics), that the 26 male speakers had been selected from
> a
> > slate of 27 (evidently, the one woman had failed to respond). He was
> shocked
> > that anyone might think that inviting 3.8% female speakers might be
> regarded
> > as inadequate. He went on to note that upon reviewing the end result, he
> > then solicited suggestions from IAQMS members for some remaining
> speakers,
> > asking in particular for women. Certainly, if _I_ were a woman, I'd be
> > thrilled to know that my chief qualification for a subsequent invitation
> was
> > not my science, but a desire to achieve gender balance after the "real"
> > speakers were selected. For the record, you can find this post at
> >
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics-
> > news&F=&S=&P=13069
> >
> >    Jim, I've trained roughly 100 undergraduate, graduate, and
> postdoctoral
> > co-workers. I admit that it pains me that I KNOW that the women members
> of
> > that group will face discrimination that will make it much harder for
> them
> > to achieve their full potential than will be the case for my former male
> > co-workers. I say that not because I subscribe to a belief in "evil" (as
> you
> > put it), but rather to an acceptance of the extremely well documented
> > phenomenon of implicit bias. We are all creatures of our culture and,
> > worldwide, there is a culture in science that works against women that
> > reflects hundreds of years of history and tradition. There is a lot of
> > scholarship in this area, but the most recent example was published in
> PNAS
> > in 2012 and showed that, when presented with resumes for lab managers
> that
> > were in every way identical except for the name of the fictitious
> > individual, scientists (men AND women) ranked the man significantly more
> > highly than the woman and offered "him" a !
> >  starting salary significantly higher than that offered to "her". These
> > weren't "evil" people, they were just people formed by their own
> backgrounds
> > and experiences. The PNAS study is available at
> > http://www.pnas.org/content/early/2012/09/14/1211286109
> >
> >    But, let me come back to the bottom line, Jim, which I suspect you
> > consider important. What if it's a woman who has the next big
> breakthrough
> > idea that advances our field dramatically? And, what if she can't get
> that
> > idea recognized as quickly precisely because implicit bias slows
> > appreciation for her scholarship? You'll suffer, too, as you won't be
> able
> > to offer your clients a service that you otherwise would have become more
> > rapidly aware of. We all like to believe that cream rises to the top,
> but,
> > in all honesty, "it's not what you do, it's who you know" goes a long
> way in
> > science, too. Aurora Clark has already posted eloquently here on the
> topic
> > of how proactive steps to increase diversity propagate to the next
> > generation, so I won't belabor this point.
> >
> >    Returning to the specifics, I've been around in this field a long
> time. I
> > think that I can legitimately claim to have earned a certain level of
> > experience to comment. Do I think that the International Academy of
> Quantum
> > Molecular Science is ridiculously dominated by old white guys? (I say
> this
> > as an old white guy.) Well, yes, I do. Have I attended ICQC meetings and
> > been struck by the cronyism in the field and the repetitive speakers
> > rosters? Um, yes, I have. Happily, I am at a stage in my career and a
> level
> > of privilege that I can say suicidal things like this and not. really.
> give
> > a damn. But the call for a boycott by my colleagues Professors Carter,
> > Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed
> > years and years of frustration, and the ICQC 2015 speakers list was the
> > straw that broke their respective colloquial camels' backs.
> >
> >    You called this entire discussion "politically correct". Hmm.
> Politics is
> > the means by which groups of people come to collective decisions. Taken
> at
> > literal face value, politically correct sounds like a good thing to me.
> In
> > the United States, once it was politically correct to abolish slavery,
> > provide women voting rights, eliminate school segregation, eliminate
> > anti-miscegenation laws, and, most recently, secure the marriage rights
> of
> > our gay and lesbian citizens. If advocating for gender equality in
> science
> > puts me in the same category as earlier advocates for any of those
> > positions, call me proud to have them as compatriots.
> >
> >    Some full disclosures:  (1) I'm married to one of the three women
> > signatories of the original call for a boycott. I'm ridiculously proud to
> > have her as a partner. (2) As an Associate Dean, my portfolio includes
> > responsibility for trying to increase the representation of women and
> > underrepresented minorities in my college's graduate students, postdocs,
> and
> > faculty. I care about that passionately. (3) The ICQC organizer to whom I
> > refer to above is a member of the editorial board for the journal for
> which
> > I am Editor in Chief. Small world, no? (4) I write posts that are way too
> > long. Sorry.
> >
> > Chris
> > --
> > Christopher J. Cramer
> > Elmore H. Northey Professor and
> >   Associate Dean for Academic Affairs
> > University of Minnesota
> > Department of Chemistry and
> >   College of Science & Engineering
> > Minneapolis, MN 55455-0431
> > Phone:  (612) 624-0859 (Chemistry)
> > Phone:  (612) 624-9371 (CSE)
> > --------------------------
> > Mobile: (952) 297-2575
> > Email:  cramer:umn.edu
> > Twitter:  :ChemProfCramer
> > Website:  http://pollux.chem.umn.eduhttp://
> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
> >
>
> --
>    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke]^[monash.edu
>                     Adjunct Associate Professor
>             Monash Institute of Pharmaceutical Sciences
>       Monash University Parkville Campus, VIC 3052, Australia>
>
>

--047d7bd7583ad4093404f2a39592
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable


Dear All,

=
I kind of think that this debate would have been more informative for some =
of us if someone could stick out his/her neck and say that "why is suc=
h and such a female scientist who has accomplished so much in our field not=
 on that list and such and such a male scientist who has not accomplished a=
s much is on the list?". That way some of us would have something more=
 concrete to think and=A0 talk about. As it stands, things are a bit fuzzy.=
 How many women should be enough? Should it be 50-50? Should be the percent=
age of women on the list be equal to the proportion of women in the general=
 population or there should just be a woman there somewhere?


Just out of curiosity, how many African scientists are on that list? =
How many are from India or Brazil or the so-called Third World? Do we know =
what it would do for young science students in these places if they were to=
 see one of their "own" speaking in these conferences and/or chai=
ring them? Should we start pushing for "continental" equity now? =
Should equity just be about gender? I think it will just be easier to let s=
cientific accomplishments be the criteria rather than trying to cater for g=
ender equity. There should be more to equity than just gender.


Thanks

Richard Tia
Department of Chemistry<=
br>
KNUST. Kumasi
GHANA, West Africa.


On Mon, Feb 17, 2014 at 9:1=
1 PM, Salter-Duke, Brian James  brian.james.duke[]gmail.com <owner-chemistry]~[ccl.net> wr=
ote:




Sent to CCL by: "Salter-Duke, Brian James " [brian.james.=
duke^^^gmail.com]

The suggestion of organize your own conferences has been made several

times. We are not talking about relatively small local conferences. The

Congresses organised by IAQMS, along with the WATOC conferences, are the
most important international conferences in our field. We can not start

> from scratch. We have to reform and develop what we have.



You are correct that many women in our field are excellent and stand

on their own efforts. That is why they should be invited as speakers and
session chairs to these international conferences.



We can and must complain about the situation with this conference to be

held next year. There is time to change things.



Brian Duke.



On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress ccl_nospam:kressworks.com wrote:

>

> Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]

> Hi Chris and other responders,

>

> Just so you can be more aware of my context and perspective:

>

> In my career in industry, I made it a point to find and promote the mo=
st

> qualified engineers and scientists I could locate. =A0I do the same in=
 my

> current nonprofit scientific research organization. =A0The only charac=
teristic

> I care about are is the person I hire better than me (since I believe =
the

> best people higher better people than they to work with them).

>

> One interesting result of this philosophy was that I wound up with a l=
arge

> number of women working with me and advancing their careers as a resul=
t of

> my ensuring their superior qualifications and WORK PRODUCT were made w=
ell

> known to ALL levels of management. =A0I did not do this out of a sense=
 of

> Political Correctness, since the really qualified, hardworking, superi=
or

> female engineers and scientists were offended when they thought that w=
as the

> criteria which was to be used to govern their advancement. =A0I did th=
is

> because they EARNED it.

>

> One example is a good friend of mine. =A0She EARNED a BSCE, BSEE, MSEE=
 from U

> of M Ann Arbor. =A0It wasn't given to her due to her gender, girth=
, nose size,

> etc. =A0She WORKED for it. =A0She pushed herself to the limit of her (=
extremely

> high) capabilities and EARNED her credentials with honors. =A0She then=
 went

> into the work force and EARNED her senior management position, where s=
he is

> responsible for a $1 billion of business products, WORKING her way up =
> from a

> starting engineer to her current management position. =A0She didn'=
t whine

> about gender diversity, she IGNORED it. =A0When people tried to use it=
 as a

> tool on her behalf, she BERATED them for doing so. =A0She was, and is,=


> defining herself by the quality of her WORK, not the physiological

> configuration of her genitalia. =A0She became, and is, the best Engine=
er and

> Engineering Management in her company.

>

> She did not whine, mope about and claim "discrimination". =
=A0She did not

> boycott or expect a collective of her colleagues to advance her due to=
 her

> gender. =A0She refused and denigrated that approach.

>

> In fact, when I showed her the CCL emails she was incensed and disgust=
ed by

> the inadequacy and refusal of the complaining women (and men) who were=


> signing petitions, talking about how horrible the people were who disa=
greed

> with the complainers as well as the organizers of the ICQC.

>

> She has succeeded on her own merits. =A0When she met a barrier, she WO=
RKED

> around it. =A0She didn't just stop, whine and complain. =A0She WOR=
KED with the

> people with whom she needed to advance her career. =A0She didn't o=
rganize

> boycotts of them.

>

> Bottom line: don't whine, complain, boycott, etc. against so-calle=
d "gender

> inequity", work around it. =A0Organize your own conferences, =A0D=
emonstrate your

> own abilities and superior qualifications. =A0Get rid of the "ent=
itlement

> mentality" and go earn and/ or make your own place in the field. =
=A0That's

> what real, successful people do.

>

> Jim

>

>

> -----Original Message-----

> > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]-[ccl.net

> [mailto:owner-chemistr=
y+ccl_nospam=3D=3Dk=
ressworks.com]-[ccl.net] On Behalf Of


> Christopher Cramer cramer- -umn.edu

> Sent: Sunday, February 16, 2014 10:24 PM

> To: Kress, Jim

> Subject: CCL: Computational Chemistry, algorithms, and the people who =
create

> them

>

>

> Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,

>

> =A0 =A0I've been a CCL member since 1989 or so. (Is that about rig=
ht, Jan?)

> During that time, I have not posted particularly frequently; but, when=
 I've

> felt that I could contribute in a productive way, I've done my bes=
t to

> advance our field and assist friends and colleagues by commenting on i=
ssues

> raised in this forum.

>

> =A0 =A0The recent exchanges about ICQC 2015, focusing on the lack of g=
ender

> diversity in its original speaker list, and the subsequent back-and-fo=
rth as

> to whether that is a suitable topic for CCL, or even an issue to be
> concerned about in general, prompts me to this post. Especially, I fee=
l

> obliged to reply to Jim Kress, in what I hope is a respectful fashion.=


>

> =A0 =A0Jim, you make a living at computational chemistry, i.e., it pro=
bably pays

> your mortgage. Moreover you are a supporter of CCL with actual dollars=
;

> thank you for that -- your generosity benefits all of us. As such, I c=
an

> understand how for you, the value of the forum is in the degree to whi=
ch it

> helps you stay on top of the nuts and bolts of the field, and in that =
regard

> I hope that my own occasional posts on topics like partial charges,
> solvation =A0models, etc. have proven useful to you. We've also ex=
changed

> email outside of CCL, including very recently, in what I hope has alwa=
ys

> been a cordial fashion.

>

> =A0 =A0However, I now hope that you will accept that I, as an academic=
 who is

> charged in part with training the NEXT generation of computational che=
mists,

> may have a more expansive view of what is appropriate for CCL than you=
r own.

> > From my point of view, if there is something that is hindering th=
e most

> efficient progress in our field, even if that "something" mi=
ght fall into

> the dreaded area of "social science", then attempting to add=
ress it through

> CCL is not merely appropriate, it is worthy of advocacy!

>

> =A0 =A0You (and others) raised the question of whether the selection c=
riteria of

> the ICQC 2015 organizers was known, whether anyone had contacted them,=
 etc.

> Actually, one of the organizers posted on a separate mailing list (dev=
oted

> to molecular dynamics), that the 26 male speakers had been selected fr=
om a

> slate of 27 (evidently, the one woman had failed to respond). He was s=
hocked

> that anyone might think that inviting 3.8% female speakers might be re=
garded

> as inadequate. He went on to note that upon reviewing the end result, =
he

> then solicited suggestions from IAQMS members for some remaining speak=
ers,

> asking in particular for women. Certainly, if _I_ were a woman, I'=
d be

> thrilled to know that my chief qualification for a subsequent invitati=
on was

> not my science, but a desire to achieve gender balance after the "=
;real"

> speakers were selected. For the record, you can find this post at

> https://www.jiscmail.ac.uk/cgi=
-bin/webadmin?A2=3Dind1402&L=3Dmolecular-dynamics-

> news&F=3D&S=3D&P=3D13069

>

> =A0 =A0Jim, I've trained roughly 100 undergraduate, graduate, and =
postdoctoral

> co-workers. I admit that it pains me that I KNOW that the women member=
s of

> that group will face discrimination that will make it much harder for =
them

> to achieve their full potential than will be the case for my former ma=
le

> co-workers. I say that not because I subscribe to a belief in "ev=
il" (as you

> put it), but rather to an acceptance of the extremely well documented<=
br>
> phenomenon of implicit bias. We are all creatures of our culture and,<=
br>
> worldwide, there is a culture in science that works against women that=


> reflects hundreds of years of history and tradition. There is a lot of=


> scholarship in this area, but the most recent example was published in=
 PNAS

> in 2012 and showed that, when presented with resumes for lab managers =
that

> were in every way identical except for the name of the fictitious

> individual, scientists (men AND women) ranked the man significantly mo=
re

> highly than the woman and offered "him" a !

> =A0starting salary significantly higher than that offered to "her=
". These

> weren't "evil" people, they were just people formed by t=
heir own backgrounds

> and experiences. The PNAS study is available at

> http://www.pnas.org/content/early/2012/09/14/1211286109=


>

> =A0 =A0But, let me come back to the bottom line, Jim, which I suspect =
you

> consider important. What if it's a woman who has the next big brea=
kthrough

> idea that advances our field dramatically? And, what if she can't =
get that

> idea recognized as quickly precisely because implicit bias slows

> appreciation for her scholarship? You'll suffer, too, as you won&#=
39;t be able

> to offer your clients a service that you otherwise would have become m=
ore

> rapidly aware of. We all like to believe that cream rises to the top, =
but,

> in all honesty, "it's not what you do, it's who you know&=
quot; goes a long way in

> science, too. Aurora Clark has already posted eloquently here on the t=
opic

> of how proactive steps to increase diversity propagate to the next

> generation, so I won't belabor this point.

>

> =A0 =A0Returning to the specifics, I've been around in this field =
a long time. I

> think that I can legitimately claim to have earned a certain level of<=
br>
> experience to comment. Do I think that the International Academy of Qu=
antum

> Molecular Science is ridiculously dominated by old white guys? (I say =
this

> as an old white guy.) Well, yes, I do. Have I attended ICQC meetings a=
nd

> been struck by the cronyism in the field and the repetitive speakers
> rosters? Um, yes, I have. Happily, I am at a stage in my career and a =
level

> of privilege that I can say suicidal things like this and not. really.=
 give

> a damn. But the call for a boycott by my colleagues Professors Carter,=


> Gagliardi, and Krylov was not motivated by a one-time gaffe - it follo=
wed

> years and years of frustration, and the ICQC 2015 speakers list was th=
e

> straw that broke their respective colloquial camels' backs.

>

> =A0 =A0You called this entire discussion "politically correct&quo=
t;. Hmm. Politics is

> the means by which groups of people come to collective decisions. Take=
n at

> literal face value, politically correct sounds like a good thing to me=
. In

> the United States, once it was politically correct to abolish slavery,=


> provide women voting rights, eliminate school segregation, eliminate
> anti-miscegenation laws, and, most recently, secure the marriage right=
s of

> our gay and lesbian citizens. If advocating for gender equality in sci=
ence

> puts me in the same category as earlier advocates for any of those

> positions, call me proud to have them as compatriots.

>

> =A0 =A0Some full disclosures: =A0(1) I'm married to one of the thr=
ee women

> signatories of the original call for a boycott. I'm ridiculously p=
roud to

> have her as a partner. (2) As an Associate Dean, my portfolio includes=


> responsibility for trying to increase the representation of women and<=
br>
> underrepresented minorities in my college's graduate students, pos=
tdocs, and

> faculty. I care about that passionately. (3) The ICQC organizer to who=
m I

> refer to above is a member of the editorial board for the journal for =
which

> I am Editor in Chief. Small world, no? (4) I write posts that are way =
too

> long. Sorry.

>

> Chris

> --

> Christopher J. Cramer

> Elmore H. Northey Professor and

> =A0 Associate Dean for Academic Affairs

> University of Minnesota

> Department of Chemistry and

> =A0 College of Science & Engineering

> Minneapolis, MN 55455-0431

> Phone: =A0(612) 624-0859 (Chemistry)

> Phone: =A0(612) 624-9371 (CSE)

> --------------------------

> Mobile: (952) 297-2575

> Email: =A0cramer:umn.edu<=
/a>

> Twitter: =A0:ChemProfCramer

> Website: =A0http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/cc=
l/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.cc=
l.net/spammers.txt>




--

=A0 =A0Brian Salter-Duke (Brian Duke) =A0 Brian.Salter-Duke]^[monash.edu

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Adjunct Associate Professor

=A0 =A0 =A0 =A0 =A0 =A0 Monash Institute of Pharmaceutical Sciences

=A0 =A0 =A0 Monash University Parkville Campus, VIC 3052, Australia







-=3D This is automatically added to each message by the mailing script =3D-=



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--047d7bd7583ad4093404f2a39592--


From owner-chemistry@ccl.net Mon Feb 17 20:58:01 2014
From: "Clark, Aurora auclark*_*wsu.edu" 
To: CCL
Subject: CCL: Computational Chemistry, algorithms, and the people who create them
Message-Id: <-49742-140217195938-2276-mEoY284a/x0IXczRZW8B/Q_+_server.ccl.net>
X-Original-From: "Clark, Aurora" 
Content-ID: <5DD0128A58562D4B92048CDA7AF68C31_+_ad.wsu.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="Windows-1252"
Date: Tue, 18 Feb 2014 00:59:29 +0000
MIME-Version: 1.0


Sent to CCL by: "Clark, Aurora" [auclark.:.wsu.edu]
Hi Jim;

Every person who has travelled a difficult path has a story to tell and it
is psychologically normal to demean the experiences of others by saying
how much harder it was for them, or that they "didn't whine mope or
complain" so why should anyone else?

I've had a hard path, I had 4 kids pre-tenure with no clock extension and
I keep my level of research productivity and quality at a level I am happy
with - and, yeah - I selfishly feel like it was harder than that you
describe belowŠit is human  nature to try and make it into a contest of
who suffered worse. But I also made that choice, just like I made a choice
to be at an institution where I felt that gender biases were at a minimum.
I have actively chosen to surround myself with colleagues where this is
not an issue. There are other women on this list who got tenure while
being single mothers (which I am not), or experienced tremendous sexism
during the course of their careers (which I never have), and they made
choices and had the support of others and were smart and savvy enough to
be at the top of this field. Good for them! - they and your friend below
are great role models for the next generation of women in STEM.

Talking about an issue is not whining. Calling out organizers for not
doing their job well is not moping because you weren't invited to the big
kids club. The idea that anyone is advocating the forced invitations of
women that haven't earned the right to be invited is absolutely ludicrous
- the whole premise of this discussion was that there are many many women
who are incredibly well qualified, people who have demonstrated their own
qualifications several times over. These are real, successful peopleŠmany
of them I have looked up to and have acted as mentors to me and helped me
to be successful in my own career by giving me the opportunity to prove
myself (or not -  sometimes I completely and utterly make an ass of
myself). Nevertheless, to presume that a person is advocating change
because of an attitude of entitlement is really a terrible thing to say
and you should be ashamed of yourself.

While I know CCL can get on tangents, the main premise that we have openly
discussed is that there are still people in very important positions
within our discipline that aren't being very good citizens. Peer pressure
is a beautiful thing and while I have been disappointed that more "old
white guys" like Chris haven't piped up (THANK YOU CHRIS AND OTHERS FOR
DOING SO), perhaps this discussion will make others take notice.

I don't think we should make this a bullying thing - but I do think that
if you as an organizer don't make an effort to bring in ALL qualified
people to the table in a public forum - then you should be held
accountable, because, as I stated before, there are real and important
ramifications of this biasŠif enough people hold others accountable in
public and private conversations then perhaps things will change.


A



Aurora Clark
Associate Professo
Department of Chemistry
Washington State University
Pullman, Wa 99164
Ph: 509-335-3362
Fax: 509-335-8867






On 2/17/14 8:23 AM, "Jim Kress ccl_nospam:kressworks.com"
 wrote:

>
>Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]
>Hi Chris and other responders,
>
>Just so you can be more aware of my context and perspective:
>
>In my career in industry, I made it a point to find and promote the most
>qualified engineers and scientists I could locate.  I do the same in my
>current nonprofit scientific research organization.  The only
>characteristic
>I care about are is the person I hire better than me (since I believe the
>best people higher better people than they to work with them).
>
>One interesting result of this philosophy was that I wound up with a large
>number of women working with me and advancing their careers as a result of
>my ensuring their superior qualifications and WORK PRODUCT were made well
>known to ALL levels of management.  I did not do this out of a sense of
>Political Correctness, since the really qualified, hardworking, superior
>female engineers and scientists were offended when they thought that was
>the
>criteria which was to be used to govern their advancement.  I did this
>because they EARNED it.
>
>One example is a good friend of mine.  She EARNED a BSCE, BSEE, MSEE from
>U
>of M Ann Arbor.  It wasn't given to her due to her gender, girth, nose
>size,
>etc.  She WORKED for it.  She pushed herself to the limit of her
>(extremely
>high) capabilities and EARNED her credentials with honors.  She then went
>into the work force and EARNED her senior management position, where she
>is
>responsible for a $1 billion of business products, WORKING her way up
>from a
>starting engineer to her current management position.  She didn't whine
>about gender diversity, she IGNORED it.  When people tried to use it as a
>tool on her behalf, she BERATED them for doing so.  She was, and is,
>defining herself by the quality of her WORK, not the physiological
>configuration of her genitalia.  She became, and is, the best Engineer and
>Engineering Management in her company.
>
>She did not whine, mope about and claim "discrimination".  She did not
>boycott or expect a collective of her colleagues to advance her due to her
>gender.  She refused and denigrated that approach.
>
>In fact, when I showed her the CCL emails she was incensed and disgusted
>by
>the inadequacy and refusal of the complaining women (and men) who were
>signing petitions, talking about how horrible the people were who
>disagreed
>with the complainers as well as the organizers of the ICQC.
>
>She has succeeded on her own merits.  When she met a barrier, she WORKED
>around it.  She didn't just stop, whine and complain.  She WORKED with the
>people with whom she needed to advance her career.  She didn't organize
>boycotts of them.
>
>Bottom line: don't whine, complain, boycott, etc. against so-called
>"gender
>inequity", work around it.  Organize your own conferences,  Demonstrate
>your
>own abilities and superior qualifications.  Get rid of the "entitlement
>mentality" and go earn and/ or make your own place in the field.  That's
>what real, successful people do.
>
>Jim
>
>
>-----Original Message-----
>> From: owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net
>[mailto:owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net] On Behalf Of
>Christopher Cramer cramer- -umn.edu
>Sent: Sunday, February 16, 2014 10:24 PM
>To: Kress, Jim 
>Subject: CCL: Computational Chemistry, algorithms, and the people who
>create
>them
>
>
>Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,
> 
>   I've been a CCL member since 1989 or so. (Is that about right, Jan?)
>During that time, I have not posted particularly frequently; but, when
>I've
>felt that I could contribute in a productive way, I've done my best to
>advance our field and assist friends and colleagues by commenting on
>issues
>raised in this forum.
> 
>   The recent exchanges about ICQC 2015, focusing on the lack of gender
>diversity in its original speaker list, and the subsequent back-and-forth
>as
>to whether that is a suitable topic for CCL, or even an issue to be
>concerned about in general, prompts me to this post. Especially, I feel
>obliged to reply to Jim Kress, in what I hope is a respectful fashion.
> 
>   Jim, you make a living at computational chemistry, i.e., it probably
>pays
>your mortgage. Moreover you are a supporter of CCL with actual dollars;
>thank you for that -- your generosity benefits all of us. As such, I can
>understand how for you, the value of the forum is in the degree to which
>it
>helps you stay on top of the nuts and bolts of the field, and in that
>regard
>I hope that my own occasional posts on topics like partial charges,
>solvation  models, etc. have proven useful to you. We've also exchanged
>email outside of CCL, including very recently, in what I hope has always
>been a cordial fashion.
> 
>   However, I now hope that you will accept that I, as an academic who is
>charged in part with training the NEXT generation of computational
>chemists,
>may have a more expansive view of what is appropriate for CCL than your
>own.
>> From my point of view, if there is something that is hindering the most
>efficient progress in our field, even if that "something" might fall into
>the dreaded area of "social science", then attempting to address it
>through
>CCL is not merely appropriate, it is worthy of advocacy!
> 
>   You (and others) raised the question of whether the selection criteria
>of
>the ICQC 2015 organizers was known, whether anyone had contacted them,
>etc.
>Actually, one of the organizers posted on a separate mailing list (devoted
>to molecular dynamics), that the 26 male speakers had been selected from a
>slate of 27 (evidently, the one woman had failed to respond). He was
>shocked
>that anyone might think that inviting 3.8% female speakers might be
>regarded
>as inadequate. He went on to note that upon reviewing the end result, he
>then solicited suggestions from IAQMS members for some remaining speakers,
>asking in particular for women. Certainly, if _I_ were a woman, I'd be
>thrilled to know that my chief qualification for a subsequent invitation
>was
>not my science, but a desire to achieve gender balance after the "real"
>speakers were selected. For the record, you can find this post at
>https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamic
>s-
>news&F=&S=&P=13069
> 
>   Jim, I've trained roughly 100 undergraduate, graduate, and postdoctoral
>co-workers. I admit that it pains me that I KNOW that the women members of
>that group will face discrimination that will make it much harder for them
>to achieve their full potential than will be the case for my former male
>co-workers. I say that not because I subscribe to a belief in "evil" (as
>you
>put it), but rather to an acceptance of the extremely well documented
>phenomenon of implicit bias. We are all creatures of our culture and,
>worldwide, there is a culture in science that works against women that
>reflects hundreds of years of history and tradition. There is a lot of
>scholarship in this area, but the most recent example was published in
>PNAS
>in 2012 and showed that, when presented with resumes for lab managers that
>were in every way identical except for the name of the fictitious
>individual, scientists (men AND women) ranked the man significantly more
>highly than the woman and offered "him" a !
> starting salary significantly higher than that offered to "her". These
>weren't "evil" people, they were just people formed by their own
>backgrounds
>and experiences. The PNAS study is available at
>http://www.pnas.org/content/early/2012/09/14/1211286109
> 
>   But, let me come back to the bottom line, Jim, which I suspect you
>consider important. What if it's a woman who has the next big breakthrough
>idea that advances our field dramatically? And, what if she can't get that
>idea recognized as quickly precisely because implicit bias slows
>appreciation for her scholarship? You'll suffer, too, as you won't be able
>to offer your clients a service that you otherwise would have become more
>rapidly aware of. We all like to believe that cream rises to the top, but,
>in all honesty, "it's not what you do, it's who you know" goes a long way
>in
>science, too. Aurora Clark has already posted eloquently here on the topic
>of how proactive steps to increase diversity propagate to the next
>generation, so I won't belabor this point.
> 
>   Returning to the specifics, I've been around in this field a long
>time. I
>think that I can legitimately claim to have earned a certain level of
>experience to comment. Do I think that the International Academy of
>Quantum
>Molecular Science is ridiculously dominated by old white guys? (I say this
>as an old white guy.) Well, yes, I do. Have I attended ICQC meetings and
>been struck by the cronyism in the field and the repetitive speakers
>rosters? Um, yes, I have. Happily, I am at a stage in my career and a
>level
>of privilege that I can say suicidal things like this and not. really.
>give
>a damn. But the call for a boycott by my colleagues Professors Carter,
>Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed
>years and years of frustration, and the ICQC 2015 speakers list was the
>straw that broke their respective colloquial camels' backs.
> 
>   You called this entire discussion "politically correct". Hmm. Politics
>is
>the means by which groups of people come to collective decisions. Taken at
>literal face value, politically correct sounds like a good thing to me. In
>the United States, once it was politically correct to abolish slavery,
>provide women voting rights, eliminate school segregation, eliminate
>anti-miscegenation laws, and, most recently, secure the marriage rights of
>our gay and lesbian citizens. If advocating for gender equality in science
>puts me in the same category as earlier advocates for any of those
>positions, call me proud to have them as compatriots.
> 
>   Some full disclosures:  (1) I'm married to one of the three women
>signatories of the original call for a boycott. I'm ridiculously proud to
>have her as a partner. (2) As an Associate Dean, my portfolio includes
>responsibility for trying to increase the representation of women and
>underrepresented minorities in my college's graduate students, postdocs,
>and
>faculty. I care about that passionately. (3) The ICQC organizer to whom I
>refer to above is a member of the editorial board for the journal for
>which
>I am Editor in Chief. Small world, no? (4) I write posts that are way too
>long. Sorry.
> 
>Chris
>--
>Christopher J. Cramer
>Elmore H. Northey Professor and
>  Associate Dean for Academic Affairs
>University of Minnesota
>Department of Chemistry and
>  College of Science & Engineering
>Minneapolis, MN 55455-0431
>Phone:  (612) 624-0859 (Chemistry)
>Phone:  (612) 624-9371 (CSE)
>--------------------------
>Mobile: (952) 297-2575
>Email:  cramer:umn.edu
>Twitter:  :ChemProfCramer
>Website:  
>http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageh
>ttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>


From owner-chemistry@ccl.net Mon Feb 17 21:32:01 2014
From: "Mark Zottola mzottola[a]gmail.com" 
To: CCL
Subject: CCL: Computational Chemistry, algorithms, and the people who create them
Message-Id: <-49743-140217203045-29382-QAooQ84a8tchHjkmE0PvWw]=[server.ccl.net>
X-Original-From: Mark Zottola 
Content-Type: multipart/alternative; boundary=001a11c2c27a39a9dd04f2a438f5
Date: Mon, 17 Feb 2014 20:30:38 -0500
MIME-Version: 1.0


Sent to CCL by: Mark Zottola [mzottola+*+gmail.com]
--001a11c2c27a39a9dd04f2a438f5
Content-Type: text/plain; charset=ISO-8859-1

I think no one is against having qualified speakers present at meetings.
 Clearly there are a significant number of talented and creative female
academics and researchers.  And these same women do deserve the same
treatment as their male counterparts.  And if someone is against that, well
world culture has little tolerance for the negative attitude.

But if we want to move this beyond an exercise in expressing social
concerns in science - why not engage the organizers of ICQC?  WHat does
mass agreement do?  Wha does a petition do in the absence of dialog?  Isn't
it about time someone asked one of the organizers to explain their
long-running criteria for invitation?  Wouldn't that conversation be more
helpful than huffing and puffing and threatening to blow the ICQC house
down?

Constructive dialog is always far better to get results.

I


On Mon, Feb 17, 2014 at 4:11 PM, Salter-Duke, Brian James 
brian.james.duke[]gmail.com  wrote:

>
> Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke^^^
> gmail.com]
> The suggestion of organize your own conferences has been made several
> times. We are not talking about relatively small local conferences. The
> Congresses organised by IAQMS, along with the WATOC conferences, are the
> most important international conferences in our field. We can not start
> > from scratch. We have to reform and develop what we have.
>
> You are correct that many women in our field are excellent and stand
> on their own efforts. That is why they should be invited as speakers and
> session chairs to these international conferences.
>
> We can and must complain about the situation with this conference to be
> held next year. There is time to change things.
>
> Brian Duke.
>
> On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress ccl_nospam:
> kressworks.com wrote:
> >
> > Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]
> > Hi Chris and other responders,
> >
> > Just so you can be more aware of my context and perspective:
> >
> > In my career in industry, I made it a point to find and promote the most
> > qualified engineers and scientists I could locate.  I do the same in my
> > current nonprofit scientific research organization.  The only
> characteristic
> > I care about are is the person I hire better than me (since I believe the
> > best people higher better people than they to work with them).
> >
> > One interesting result of this philosophy was that I wound up with a
> large
> > number of women working with me and advancing their careers as a result
> of
> > my ensuring their superior qualifications and WORK PRODUCT were made well
> > known to ALL levels of management.  I did not do this out of a sense of
> > Political Correctness, since the really qualified, hardworking, superior
> > female engineers and scientists were offended when they thought that was
> the
> > criteria which was to be used to govern their advancement.  I did this
> > because they EARNED it.
> >
> > One example is a good friend of mine.  She EARNED a BSCE, BSEE, MSEE
> from U
> > of M Ann Arbor.  It wasn't given to her due to her gender, girth, nose
> size,
> > etc.  She WORKED for it.  She pushed herself to the limit of her
> (extremely
> > high) capabilities and EARNED her credentials with honors.  She then went
> > into the work force and EARNED her senior management position, where she
> is
> > responsible for a $1 billion of business products, WORKING her way up
> from a
> > starting engineer to her current management position.  She didn't whine
> > about gender diversity, she IGNORED it.  When people tried to use it as a
> > tool on her behalf, she BERATED them for doing so.  She was, and is,
> > defining herself by the quality of her WORK, not the physiological
> > configuration of her genitalia.  She became, and is, the best Engineer
> and
> > Engineering Management in her company.
> >
> > She did not whine, mope about and claim "discrimination".  She did not
> > boycott or expect a collective of her colleagues to advance her due to
> her
> > gender.  She refused and denigrated that approach.
> >
> > In fact, when I showed her the CCL emails she was incensed and disgusted
> by
> > the inadequacy and refusal of the complaining women (and men) who were
> > signing petitions, talking about how horrible the people were who
> disagreed
> > with the complainers as well as the organizers of the ICQC.
> >
> > She has succeeded on her own merits.  When she met a barrier, she WORKED
> > around it.  She didn't just stop, whine and complain.  She WORKED with
> the
> > people with whom she needed to advance her career.  She didn't organize
> > boycotts of them.
> >
> > Bottom line: don't whine, complain, boycott, etc. against so-called
> "gender
> > inequity", work around it.  Organize your own conferences,  Demonstrate
> your
> > own abilities and superior qualifications.  Get rid of the "entitlement
> > mentality" and go earn and/ or make your own place in the field.  That's
> > what real, successful people do.
> >
> > Jim
> >
> >
> > -----Original Message-----
> > > From: owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net
> > [mailto:owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net] On Behalf
> Of
> > Christopher Cramer cramer- -umn.edu
> > Sent: Sunday, February 16, 2014 10:24 PM
> > To: Kress, Jim
> > Subject: CCL: Computational Chemistry, algorithms, and the people who
> create
> > them
> >
> >
> > Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,
> >
> >    I've been a CCL member since 1989 or so. (Is that about right, Jan?)
> > During that time, I have not posted particularly frequently; but, when
> I've
> > felt that I could contribute in a productive way, I've done my best to
> > advance our field and assist friends and colleagues by commenting on
> issues
> > raised in this forum.
> >
> >    The recent exchanges about ICQC 2015, focusing on the lack of gender
> > diversity in its original speaker list, and the subsequent
> back-and-forth as
> > to whether that is a suitable topic for CCL, or even an issue to be
> > concerned about in general, prompts me to this post. Especially, I feel
> > obliged to reply to Jim Kress, in what I hope is a respectful fashion.
> >
> >    Jim, you make a living at computational chemistry, i.e., it probably
> pays
> > your mortgage. Moreover you are a supporter of CCL with actual dollars;
> > thank you for that -- your generosity benefits all of us. As such, I can
> > understand how for you, the value of the forum is in the degree to which
> it
> > helps you stay on top of the nuts and bolts of the field, and in that
> regard
> > I hope that my own occasional posts on topics like partial charges,
> > solvation  models, etc. have proven useful to you. We've also exchanged
> > email outside of CCL, including very recently, in what I hope has always
> > been a cordial fashion.
> >
> >    However, I now hope that you will accept that I, as an academic who is
> > charged in part with training the NEXT generation of computational
> chemists,
> > may have a more expansive view of what is appropriate for CCL than your
> own.
> > > From my point of view, if there is something that is hindering the most
> > efficient progress in our field, even if that "something" might fall into
> > the dreaded area of "social science", then attempting to address it
> through
> > CCL is not merely appropriate, it is worthy of advocacy!
> >
> >    You (and others) raised the question of whether the selection
> criteria of
> > the ICQC 2015 organizers was known, whether anyone had contacted them,
> etc.
> > Actually, one of the organizers posted on a separate mailing list
> (devoted
> > to molecular dynamics), that the 26 male speakers had been selected from
> a
> > slate of 27 (evidently, the one woman had failed to respond). He was
> shocked
> > that anyone might think that inviting 3.8% female speakers might be
> regarded
> > as inadequate. He went on to note that upon reviewing the end result, he
> > then solicited suggestions from IAQMS members for some remaining
> speakers,
> > asking in particular for women. Certainly, if _I_ were a woman, I'd be
> > thrilled to know that my chief qualification for a subsequent invitation
> was
> > not my science, but a desire to achieve gender balance after the "real"
> > speakers were selected. For the record, you can find this post at
> >
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dynamics-
> > news&F=&S=&P=13069
> >
> >    Jim, I've trained roughly 100 undergraduate, graduate, and
> postdoctoral
> > co-workers. I admit that it pains me that I KNOW that the women members
> of
> > that group will face discrimination that will make it much harder for
> them
> > to achieve their full potential than will be the case for my former male
> > co-workers. I say that not because I subscribe to a belief in "evil" (as
> you
> > put it), but rather to an acceptance of the extremely well documented
> > phenomenon of implicit bias. We are all creatures of our culture and,
> > worldwide, there is a culture in science that works against women that
> > reflects hundreds of years of history and tradition. There is a lot of
> > scholarship in this area, but the most recent example was published in
> PNAS
> > in 2012 and showed that, when presented with resumes for lab managers
> that
> > were in every way identical except for the name of the fictitious
> > individual, scientists (men AND women) ranked the man significantly more
> > highly than the woman and offered "him" a !
> >  starting salary significantly higher than that offered to "her". These
> > weren't "evil" people, they were just people formed by their own
> backgrounds
> > and experiences. The PNAS study is available at
> > http://www.pnas.org/content/early/2012/09/14/1211286109
> >
> >    But, let me come back to the bottom line, Jim, which I suspect you
> > consider important. What if it's a woman who has the next big
> breakthrough
> > idea that advances our field dramatically? And, what if she can't get
> that
> > idea recognized as quickly precisely because implicit bias slows
> > appreciation for her scholarship? You'll suffer, too, as you won't be
> able
> > to offer your clients a service that you otherwise would have become more
> > rapidly aware of. We all like to believe that cream rises to the top,
> but,
> > in all honesty, "it's not what you do, it's who you know" goes a long
> way in
> > science, too. Aurora Clark has already posted eloquently here on the
> topic
> > of how proactive steps to increase diversity propagate to the next
> > generation, so I won't belabor this point.
> >
> >    Returning to the specifics, I've been around in this field a long
> time. I
> > think that I can legitimately claim to have earned a certain level of
> > experience to comment. Do I think that the International Academy of
> Quantum
> > Molecular Science is ridiculously dominated by old white guys? (I say
> this
> > as an old white guy.) Well, yes, I do. Have I attended ICQC meetings and
> > been struck by the cronyism in the field and the repetitive speakers
> > rosters? Um, yes, I have. Happily, I am at a stage in my career and a
> level
> > of privilege that I can say suicidal things like this and not. really.
> give
> > a damn. But the call for a boycott by my colleagues Professors Carter,
> > Gagliardi, and Krylov was not motivated by a one-time gaffe - it followed
> > years and years of frustration, and the ICQC 2015 speakers list was the
> > straw that broke their respective colloquial camels' backs.
> >
> >    You called this entire discussion "politically correct". Hmm.
> Politics is
> > the means by which groups of people come to collective decisions. Taken
> at
> > literal face value, politically correct sounds like a good thing to me.
> In
> > the United States, once it was politically correct to abolish slavery,
> > provide women voting rights, eliminate school segregation, eliminate
> > anti-miscegenation laws, and, most recently, secure the marriage rights
> of
> > our gay and lesbian citizens. If advocating for gender equality in
> science
> > puts me in the same category as earlier advocates for any of those
> > positions, call me proud to have them as compatriots.
> >
> >    Some full disclosures:  (1) I'm married to one of the three women
> > signatories of the original call for a boycott. I'm ridiculously proud to
> > have her as a partner. (2) As an Associate Dean, my portfolio includes
> > responsibility for trying to increase the representation of women and
> > underrepresented minorities in my college's graduate students, postdocs,
> and
> > faculty. I care about that passionately. (3) The ICQC organizer to whom I
> > refer to above is a member of the editorial board for the journal for
> which
> > I am Editor in Chief. Small world, no? (4) I write posts that are way too
> > long. Sorry.
> >
> > Chris
> > --
> > Christopher J. Cramer
> > Elmore H. Northey Professor and
> >   Associate Dean for Academic Affairs
> > University of Minnesota
> > Department of Chemistry and
> >   College of Science & Engineering
> > Minneapolis, MN 55455-0431
> > Phone:  (612) 624-0859 (Chemistry)
> > Phone:  (612) 624-9371 (CSE)
> > --------------------------
> > Mobile: (952) 297-2575
> > Email:  cramer:umn.edu
> > Twitter:  :ChemProfCramer
> > Website:  http://pollux.chem.umn.eduhttp://
> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
> >
>
> --
>    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke]^[monash.edu
>                     Adjunct Associate Professor
>             Monash Institute of Pharmaceutical Sciences
>       Monash University Parkville Campus, VIC 3052, Australia>
>
>

--001a11c2c27a39a9dd04f2a438f5
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable


I think no one is against having qualified speakers presen=
t at meetings. =A0Clearly there are a significant number of talented and cr=
eative female academics and researchers. =A0And these same women do deserve=
 the same treatment as their male counterparts. =A0And if someone is agains=
t that, well world culture has little tolerance for the negative attitude.<=
div>

But if we want to move this beyond an exercise in expressing=
 social concerns in science - why not engage the organizers of ICQC? =A0WHa=
t does mass agreement do? =A0Wha does a petition do in the absence of dialo=
g? =A0Isn't it about time someone asked one of the organizers to explai=
n their long-running criteria for invitation? =A0Wouldn't that conversa=
tion be more helpful than huffing and puffing and threatening to blow the I=
CQC house down?



Constructive dialog is always far better to get results=
.

I


=

On Mon, Feb 17, 2014 at 4:11 PM, Salter-Duke, Br=
ian James  brian.james.duke[]gmail.com=
 <owner-chemistry()ccl.net> wrote:




Sent to CCL by: "Salter-Duke, Brian James " [brian.james.=
duke^^^gmail.com]

The suggestion of organize your own conferences has been made several

times. We are not talking about relatively small local conferences. The

Congresses organised by IAQMS, along with the WATOC conferences, are the
most important international conferences in our field. We can not start

> from scratch. We have to reform and develop what we have.



You are correct that many women in our field are excellent and stand

on their own efforts. That is why they should be invited as speakers and
session chairs to these international conferences.



We can and must complain about the situation with this conference to be

held next year. There is time to change things.



Brian Duke.




On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress ccl_nospam:kressworks.com wrote:

>

> Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com]

> Hi Chris and other responders,

>

> Just so you can be more aware of my context and perspective:

>

> In my career in industry, I made it a point to find and promote the mo=
st

> qualified engineers and scientists I could locate. =A0I do the same in=
 my

> current nonprofit scientific research organization. =A0The only charac=
teristic

> I care about are is the person I hire better than me (since I believe =
the

> best people higher better people than they to work with them).

>

> One interesting result of this philosophy was that I wound up with a l=
arge

> number of women working with me and advancing their careers as a resul=
t of

> my ensuring their superior qualifications and WORK PRODUCT were made w=
ell

> known to ALL levels of management. =A0I did not do this out of a sense=
 of

> Political Correctness, since the really qualified, hardworking, superi=
or

> female engineers and scientists were offended when they thought that w=
as the

> criteria which was to be used to govern their advancement. =A0I did th=
is

> because they EARNED it.

>

> One example is a good friend of mine. =A0She EARNED a BSCE, BSEE, MSEE=
 from U

> of M Ann Arbor. =A0It wasn't given to her due to her gender, girth=
, nose size,

> etc. =A0She WORKED for it. =A0She pushed herself to the limit of her (=
extremely

> high) capabilities and EARNED her credentials with honors. =A0She then=
 went

> into the work force and EARNED her senior management position, where s=
he is

> responsible for a $1 billion of business products, WORKING her way up =
> from a

> starting engineer to her current management position. =A0She didn'=
t whine

> about gender diversity, she IGNORED it. =A0When people tried to use it=
 as a

> tool on her behalf, she BERATED them for doing so. =A0She was, and is,=


> defining herself by the quality of her WORK, not the physiological

> configuration of her genitalia. =A0She became, and is, the best Engine=
er and

> Engineering Management in her company.

>

> She did not whine, mope about and claim "discrimination". =
=A0She did not

> boycott or expect a collective of her colleagues to advance her due to=
 her

> gender. =A0She refused and denigrated that approach.

>

> In fact, when I showed her the CCL emails she was incensed and disgust=
ed by

> the inadequacy and refusal of the complaining women (and men) who were=


> signing petitions, talking about how horrible the people were who disa=
greed

> with the complainers as well as the organizers of the ICQC.

>

> She has succeeded on her own merits. =A0When she met a barrier, she WO=
RKED

> around it. =A0She didn't just stop, whine and complain. =A0She WOR=
KED with the

> people with whom she needed to advance her career. =A0She didn't o=
rganize

> boycotts of them.

>

> Bottom line: don't whine, complain, boycott, etc. against so-calle=
d "gender

> inequity", work around it. =A0Organize your own conferences, =A0D=
emonstrate your

> own abilities and superior qualifications. =A0Get rid of the "ent=
itlement

> mentality" and go earn and/ or make your own place in the field. =
=A0That's

> what real, successful people do.

>

> Jim

>

>

> -----Original Message-----

> > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com]-[ccl.net

> [mailto:owner-chemistr=
y+ccl_nospam=3D=3Dk=
ressworks.com]-[ccl.net] On Behalf Of


> Christopher Cramer cramer- -umn.edu

> Sent: Sunday, February 16, 2014 10:24 PM

> To: Kress, Jim

> Subject: CCL: Computational Chemistry, algorithms, and the people who =
create

> them

>

>

> Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,

>

> =A0 =A0I've been a CCL member since 1989 or so. (Is that about rig=
ht, Jan?)

> During that time, I have not posted particularly frequently; but, when=
 I've

> felt that I could contribute in a productive way, I've done my bes=
t to

> advance our field and assist friends and colleagues by commenting on i=
ssues

> raised in this forum.

>

> =A0 =A0The recent exchanges about ICQC 2015, focusing on the lack of g=
ender

> diversity in its original speaker list, and the subsequent back-and-fo=
rth as

> to whether that is a suitable topic for CCL, or even an issue to be
> concerned about in general, prompts me to this post. Especially, I fee=
l

> obliged to reply to Jim Kress, in what I hope is a respectful fashion.=


>

> =A0 =A0Jim, you make a living at computational chemistry, i.e., it pro=
bably pays

> your mortgage. Moreover you are a supporter of CCL with actual dollars=
;

> thank you for that -- your generosity benefits all of us. As such, I c=
an

> understand how for you, the value of the forum is in the degree to whi=
ch it

> helps you stay on top of the nuts and bolts of the field, and in that =
regard

> I hope that my own occasional posts on topics like partial charges,
> solvation =A0models, etc. have proven useful to you. We've also ex=
changed

> email outside of CCL, including very recently, in what I hope has alwa=
ys

> been a cordial fashion.

>

> =A0 =A0However, I now hope that you will accept that I, as an academic=
 who is

> charged in part with training the NEXT generation of computational che=
mists,

> may have a more expansive view of what is appropriate for CCL than you=
r own.

> > From my point of view, if there is something that is hindering th=
e most

> efficient progress in our field, even if that "something" mi=
ght fall into

> the dreaded area of "social science", then attempting to add=
ress it through

> CCL is not merely appropriate, it is worthy of advocacy!

>

> =A0 =A0You (and others) raised the question of whether the selection c=
riteria of

> the ICQC 2015 organizers was known, whether anyone had contacted them,=
 etc.

> Actually, one of the organizers posted on a separate mailing list (dev=
oted

> to molecular dynamics), that the 26 male speakers had been selected fr=
om a

> slate of 27 (evidently, the one woman had failed to respond). He was s=
hocked

> that anyone might think that inviting 3.8% female speakers might be re=
garded

> as inadequate. He went on to note that upon reviewing the end result, =
he

> then solicited suggestions from IAQMS members for some remaining speak=
ers,

> asking in particular for women. Certainly, if _I_ were a woman, I'=
d be

> thrilled to know that my chief qualification for a subsequent invitati=
on was

> not my science, but a desire to achieve gender balance after the "=
;real"

> speakers were selected. For the record, you can find this post at

> https://www.jiscmail.ac.uk/cgi=
-bin/webadmin?A2=3Dind1402&L=3Dmolecular-dynamics-

> news&F=3D&S=3D&P=3D13069

>

> =A0 =A0Jim, I've trained roughly 100 undergraduate, graduate, and =
postdoctoral

> co-workers. I admit that it pains me that I KNOW that the women member=
s of

> that group will face discrimination that will make it much harder for =
them

> to achieve their full potential than will be the case for my former ma=
le

> co-workers. I say that not because I subscribe to a belief in "ev=
il" (as you

> put it), but rather to an acceptance of the extremely well documented<=
br>
> phenomenon of implicit bias. We are all creatures of our culture and,<=
br>
> worldwide, there is a culture in science that works against women that=


> reflects hundreds of years of history and tradition. There is a lot of=


> scholarship in this area, but the most recent example was published in=
 PNAS

> in 2012 and showed that, when presented with resumes for lab managers =
that

> were in every way identical except for the name of the fictitious

> individual, scientists (men AND women) ranked the man significantly mo=
re

> highly than the woman and offered "him" a !

> =A0starting salary significantly higher than that offered to "her=
". These

> weren't "evil" people, they were just people formed by t=
heir own backgrounds

> and experiences. The PNAS study is available at

> http://www.pnas.org/content/early/2012/09/14/1211286109=


>

> =A0 =A0But, let me come back to the bottom line, Jim, which I suspect =
you

> consider important. What if it's a woman who has the next big brea=
kthrough

> idea that advances our field dramatically? And, what if she can't =
get that

> idea recognized as quickly precisely because implicit bias slows

> appreciation for her scholarship? You'll suffer, too, as you won&#=
39;t be able

> to offer your clients a service that you otherwise would have become m=
ore

> rapidly aware of. We all like to believe that cream rises to the top, =
but,

> in all honesty, "it's not what you do, it's who you know&=
quot; goes a long way in

> science, too. Aurora Clark has already posted eloquently here on the t=
opic

> of how proactive steps to increase diversity propagate to the next

> generation, so I won't belabor this point.

>

> =A0 =A0Returning to the specifics, I've been around in this field =
a long time. I

> think that I can legitimately claim to have earned a certain level of<=
br>
> experience to comment. Do I think that the International Academy of Qu=
antum

> Molecular Science is ridiculously dominated by old white guys? (I say =
this

> as an old white guy.) Well, yes, I do. Have I attended ICQC meetings a=
nd

> been struck by the cronyism in the field and the repetitive speakers
> rosters? Um, yes, I have. Happily, I am at a stage in my career and a =
level

> of privilege that I can say suicidal things like this and not. really.=
 give

> a damn. But the call for a boycott by my colleagues Professors Carter,=


> Gagliardi, and Krylov was not motivated by a one-time gaffe - it follo=
wed

> years and years of frustration, and the ICQC 2015 speakers list was th=
e

> straw that broke their respective colloquial camels' backs.

>

> =A0 =A0You called this entire discussion "politically correct&quo=
t;. Hmm. Politics is

> the means by which groups of people come to collective decisions. Take=
n at

> literal face value, politically correct sounds like a good thing to me=
. In

> the United States, once it was politically correct to abolish slavery,=


> provide women voting rights, eliminate school segregation, eliminate
> anti-miscegenation laws, and, most recently, secure the marriage right=
s of

> our gay and lesbian citizens. If advocating for gender equality in sci=
ence

> puts me in the same category as earlier advocates for any of those

> positions, call me proud to have them as compatriots.

>

> =A0 =A0Some full disclosures: =A0(1) I'm married to one of the thr=
ee women

> signatories of the original call for a boycott. I'm ridiculously p=
roud to

> have her as a partner. (2) As an Associate Dean, my portfolio includes=


> responsibility for trying to increase the representation of women and<=
br>
> underrepresented minorities in my college's graduate students, pos=
tdocs, and

> faculty. I care about that passionately. (3) The ICQC organizer to who=
m I

> refer to above is a member of the editorial board for the journal for =
which

> I am Editor in Chief. Small world, no? (4) I write posts that are way =
too

> long. Sorry.

>

> Chris

> --

> Christopher J. Cramer

> Elmore H. Northey Professor and

> =A0 Associate Dean for Academic Affairs

> University of Minnesota

> Department of Chemistry and

> =A0 College of Science & Engineering

> Minneapolis, MN 55455-0431

> Phone: =A0(612) 624-0859 (Chemistry)

> Phone: =A0(612) 624-9371 (CSE)

> --------------------------

> Mobile: (952) 297-2575

> Email: =A0cramer:umn.edu<=
/a>

> Twitter: =A0:ChemProfCramer

> Website: =A0http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/cc=
l/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.cc=
l.net/spammers.txt>





--

=A0 =A0Brian Salter-Duke (Brian Duke) =A0 Brian.Salter-Duke]^[monash.edu

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Adjunct Associate Professor

=A0 =A0 =A0 =A0 =A0 =A0 Monash Institute of Pharmaceutical Sciences

=A0 =A0 =A0 Monash University Parkville Campus, VIC 3052, Australia








-=3D This is automatically added to each message by the mailing script =3D-=



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--001a11c2c27a39a9dd04f2a438f5--


From owner-chemistry@ccl.net Mon Feb 17 23:05:00 2014
From: "Jim Kress ccl_nospam^^kressworks.com" 
To: CCL
Subject: CCL: Computational Chemistry, algorithms, and the people who create them
Message-Id: <-49744-140217230156-11248-0bBT1S5j/0UI39OvtaVgXQ^^server.ccl.net>
X-Original-From: "Jim Kress" 
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 17 Feb 2014 23:01:54 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam(a)kressworks.com]
My last submission on this topic. 

> The suggestion of organize your own conferences has been made several
times. 

Good.

> We are not talking about relatively small local conferences. 

So what?  Have you heard of this thing call "The Internet?"  What about
streaming video, webinars, web conferencing, MOOCs, etc.?  Technology is
your friend in your efforts.  USE IT.

> The Congresses organized by IAQMS, along with the WATOC conferences, are
the most important international conferences in our field. 

Until you WORK to MAKE BETTER ONES.

> We cannot start from scratch. 

Winners always start from scratch.  Others use this "we can't do it" as an
excuse.  How did the current conferences start?  Did they magically spring
> from the heads of the (at that time) evil younger white men, like Athena
springing from the head of Zeus?  No!  They "started from scratch" and
worked very hard to build better conferences.

If people who TALK about making a difference are unwilling to WORK to make a
difference, then they are being intellectually dishonest.

The friend I mentioned in my prior note organized, FROM SCRATCH, an internal
professional organization to help women progress and be recognized FOR THEIR
ACCOMPLISHMENTS within her Fortune 100 company.  She started in the US.
That organization now spans the planet and has helped advance numerous
people (men and women).

> We have to reform and develop what we have.

No.  You can, and should, make better conferences.

Finis.  This is my last submission on this topic.  I have more important
things to do.

Jim

-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net] On Behalf Of
Salter-Duke, Brian James  brian.james.duke[]gmail.com
Sent: Monday, February 17, 2014 4:11 PM
To: Kress, Jim 
Subject: CCL: Computational Chemistry, algorithms, and the people who create
them


Sent to CCL by: "Salter-Duke, Brian James "
[brian.james.duke^^^gmail.com] The suggestion of organize your own
conferences has been made several times. We are not talking about relatively
small local conferences. The Congresses organized by IAQMS, along with the
WATOC conferences, are the most important international conferences in our
field. We cannot start
> from scratch. We have to reform and develop what we have.

You are correct that many women in our field are excellent and stand on
their own efforts. That is why they should be invited as speakers and
session chairs to these international conferences. 

We can and must complain about the situation with this conference to be held
next year. There is time to change things.

Brian Duke.

On Mon, Feb 17, 2014 at 11:23:55AM -0500, Jim Kress
ccl_nospam:kressworks.com wrote:
> 
> Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com] Hi Chris and 
> other responders,
> 
> Just so you can be more aware of my context and perspective:
> 
> In my career in industry, I made it a point to find and promote the 
> most qualified engineers and scientists I could locate.  I do the same 
> in my current nonprofit scientific research organization.  The only 
> characteristic I care about are is the person I hire better than me 
> (since I believe the best people higher better people than they to work
with them).
> 
> One interesting result of this philosophy was that I wound up with a 
> large number of women working with me and advancing their careers as a 
> result of my ensuring their superior qualifications and WORK PRODUCT 
> were made well known to ALL levels of management.  I did not do this 
> out of a sense of Political Correctness, since the really qualified, 
> hardworking, superior female engineers and scientists were offended 
> when they thought that was the criteria which was to be used to govern 
> their advancement.  I did this because they EARNED it.
> 
> One example is a good friend of mine.  She EARNED a BSCE, BSEE, MSEE 
> from U of M Ann Arbor.  It wasn't given to her due to her gender, 
> girth, nose size, etc.  She WORKED for it.  She pushed herself to the 
> limit of her (extremely
> high) capabilities and EARNED her credentials with honors.  She then 
> went into the work force and EARNED her senior management position, 
> where she is responsible for a $1 billion of business products, 
> WORKING her way up from a starting engineer to her current management 
> position.  She didn't whine about gender diversity, she IGNORED it.  
> When people tried to use it as a tool on her behalf, she BERATED them 
> for doing so.  She was, and is, defining herself by the quality of her 
> WORK, not the physiological configuration of her genitalia.  She 
> became, and is, the best Engineer and Engineering Management in her
company.
> 
> She did not whine, mope about and claim "discrimination".  She did not 
> boycott or expect a collective of her colleagues to advance her due to 
> her gender.  She refused and denigrated that approach.
> 
> In fact, when I showed her the CCL emails she was incensed and 
> disgusted by the inadequacy and refusal of the complaining women (and 
> men) who were signing petitions, talking about how horrible the people 
> were who disagreed with the complainers as well as the organizers of the
ICQC.
> 
> She has succeeded on her own merits.  When she met a barrier, she 
> WORKED around it.  She didn't just stop, whine and complain.  She 
> WORKED with the people with whom she needed to advance her career.  
> She didn't organize boycotts of them.
> 
> Bottom line: don't whine, complain, boycott, etc. against so-called 
> "gender inequity", work around it.  Organize your own conferences,  
> Demonstrate your own abilities and superior qualifications.  Get rid 
> of the "entitlement mentality" and go earn and/ or make your own place 
> in the field.  That's what real, successful people do.
> 
> Jim
> 
> 
> -----Original Message-----
> > From: owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com]-[ccl.net] On 
> Behalf Of Christopher Cramer cramer- -umn.edu
> Sent: Sunday, February 16, 2014 10:24 PM
> To: Kress, Jim
> Subject: CCL: Computational Chemistry, algorithms, and the people who 
> create them
> 
> 
> Sent to CCL by: Christopher Cramer [cramer__umn.edu] All,
>  
>    I've been a CCL member since 1989 or so. (Is that about right, 
> Jan?) During that time, I have not posted particularly frequently; 
> but, when I've felt that I could contribute in a productive way, I've 
> done my best to advance our field and assist friends and colleagues by 
> commenting on issues raised in this forum.
>  
>    The recent exchanges about ICQC 2015, focusing on the lack of 
> gender diversity in its original speaker list, and the subsequent 
> back-and-forth as to whether that is a suitable topic for CCL, or even 
> an issue to be concerned about in general, prompts me to this post. 
> Especially, I feel obliged to reply to Jim Kress, in what I hope is a
respectful fashion.
>  
>    Jim, you make a living at computational chemistry, i.e., it 
> probably pays your mortgage. Moreover you are a supporter of CCL with 
> actual dollars; thank you for that -- your generosity benefits all of 
> us. As such, I can understand how for you, the value of the forum is 
> in the degree to which it helps you stay on top of the nuts and bolts 
> of the field, and in that regard I hope that my own occasional posts 
> on topics like partial charges, solvation  models, etc. have proven 
> useful to you. We've also exchanged email outside of CCL, including 
> very recently, in what I hope has always been a cordial fashion.
>  
>    However, I now hope that you will accept that I, as an academic who 
> is charged in part with training the NEXT generation of computational 
> chemists, may have a more expansive view of what is appropriate for CCL
than your own.
> > From my point of view, if there is something that is hindering the 
> > most
> efficient progress in our field, even if that "something" might fall 
> into the dreaded area of "social science", then attempting to address 
> it through CCL is not merely appropriate, it is worthy of advocacy!
>  
>    You (and others) raised the question of whether the selection 
> criteria of the ICQC 2015 organizers was known, whether anyone had
contacted them, etc.
> Actually, one of the organizers posted on a separate mailing list 
> (devoted to molecular dynamics), that the 26 male speakers had been 
> selected from a slate of 27 (evidently, the one woman had failed to 
> respond). He was shocked that anyone might think that inviting 3.8% 
> female speakers might be regarded as inadequate. He went on to note 
> that upon reviewing the end result, he then solicited suggestions from 
> IAQMS members for some remaining speakers, asking in particular for 
> women. Certainly, if _I_ were a woman, I'd be thrilled to know that my 
> chief qualification for a subsequent invitation was not my science, but a
desire to achieve gender balance after the "real"
> speakers were selected. For the record, you can find this post at
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1402&L=molecular-dyn
> amics-
> news&F=&S=&P=13069
>  
>    Jim, I've trained roughly 100 undergraduate, graduate, and 
> postdoctoral co-workers. I admit that it pains me that I KNOW that the 
> women members of that group will face discrimination that will make it 
> much harder for them to achieve their full potential than will be the 
> case for my former male co-workers. I say that not because I subscribe 
> to a belief in "evil" (as you put it), but rather to an acceptance of 
> the extremely well documented phenomenon of implicit bias. We are all 
> creatures of our culture and, worldwide, there is a culture in science 
> that works against women that reflects hundreds of years of history 
> and tradition. There is a lot of scholarship in this area, but the 
> most recent example was published in PNAS in 2012 and showed that, 
> when presented with resumes for lab managers that were in every way 
> identical except for the name of the fictitious individual, scientists 
> (men AND women) ranked the man significantly more highly than the woman
and offered "him" a !
>  starting salary significantly higher than that offered to "her". 
> These weren't "evil" people, they were just people formed by their own 
> backgrounds and experiences. The PNAS study is available at
> http://www.pnas.org/content/early/2012/09/14/1211286109
>  
>    But, let me come back to the bottom line, Jim, which I suspect you 
> consider important. What if it's a woman who has the next big 
> breakthrough idea that advances our field dramatically? And, what if 
> she can't get that idea recognized as quickly precisely because 
> implicit bias slows appreciation for her scholarship? You'll suffer, 
> too, as you won't be able to offer your clients a service that you 
> otherwise would have become more rapidly aware of. We all like to 
> believe that cream rises to the top, but, in all honesty, "it's not 
> what you do, it's who you know" goes a long way in science, too. 
> Aurora Clark has already posted eloquently here on the topic of how 
> proactive steps to increase diversity propagate to the next generation, so
I won't belabor this point.
>  
>    Returning to the specifics, I've been around in this field a long 
> time. I think that I can legitimately claim to have earned a certain 
> level of experience to comment. Do I think that the International 
> Academy of Quantum Molecular Science is ridiculously dominated by old 
> white guys? (I say this as an old white guy.) Well, yes, I do. Have I 
> attended ICQC meetings and been struck by the cronyism in the field 
> and the repetitive speakers rosters? Um, yes, I have. Happily, I am at 
> a stage in my career and a level of privilege that I can say suicidal 
> things like this and not. really. give a damn. But the call for a 
> boycott by my colleagues Professors Carter, Gagliardi, and Krylov was 
> not motivated by a one-time gaffe - it followed years and years of 
> frustration, and the ICQC 2015 speakers list was the straw that broke
their respective colloquial camels' backs.
>  
>    You called this entire discussion "politically correct". Hmm. 
> Politics is the means by which groups of people come to collective 
> decisions. Taken at literal face value, politically correct sounds 
> like a good thing to me. In the United States, once it was politically 
> correct to abolish slavery, provide women voting rights, eliminate 
> school segregation, eliminate anti-miscegenation laws, and, most 
> recently, secure the marriage rights of our gay and lesbian citizens. 
> If advocating for gender equality in science puts me in the same 
> category as earlier advocates for any of those positions, call me proud to
have them as compatriots.
>  
>    Some full disclosures:  (1) I'm married to one of the three women 
> signatories of the original call for a boycott. I'm ridiculously proud 
> to have her as a partner. (2) As an Associate Dean, my portfolio 
> includes responsibility for trying to increase the representation of 
> women and underrepresented minorities in my college's graduate 
> students, postdocs, and faculty. I care about that passionately. (3) 
> The ICQC organizer to whom I refer to above is a member of the 
> editorial board for the journal for which I am Editor in Chief. Small 
> world, no? (4) I write posts that are way too long. Sorry.
>  
> Chris
> --
> Christopher J. Cramer
> Elmore H. Northey Professor and
>   Associate Dean for Academic Affairs
> University of Minnesota
> Department of Chemistry and
>   College of Science & Engineering
> Minneapolis, MN 55455-0431
> Phone:  (612) 624-0859 (Chemistry)
> Phone:  (612) 624-9371 (CSE)
> --------------------------
> Mobile: (952) 297-2575
> Email:  cramer:umn.edu
> Twitter:  :ChemProfCramer
> Website:  
> http://pollux.chem.umn.eduhttp://www.ccl.net/cgi-bin/ccl/send_ccl_mess
> agehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spam
> mers.txt>

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke]^[monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australiahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Feb 17 23:39:00 2014
From: "Jim Kress ccl_nospam%x%kressworks.com" 
To: CCL
Subject: CCL: FW: CCL list serve (e.g., politically correct BS, Filter away you Jerk)
Message-Id: <-49745-140217232756-22147-KRXsDZhLThhAaAjGxm4yug .. server.ccl.net>
X-Original-From: "Jim Kress" 
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 17 Feb 2014 23:28:06 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam*kressworks.com]
Here's a private email I received for daring to express my opinion.  This is
the problem you face.  "People" like Miranda whose email was given as
mpaley(-)uci.edu

Jim

-----Original Message-----
> From: Miranda Paley [mailto:paleymir(-)gmail.com] 
Sent: Monday, February 17, 2014 6:49 PM
To:
Subject: Re:CCL list serve (e.g., politically correct BS, Filter away you
Jerk)

Good luck getting any work from any female, gay, black, asian, tall, short,
long nosed, or otherwise reasonable scientists in the future.  Dr. Kress,
you should be ashamed of yourself and if you're not you're even more
clueless than you are an asshole.=