From owner-chemistry@ccl.net Sat Jan 29 00:09:00 2011 From: "Steen Hammerum steen!A!kiku.dk" To: CCL Subject: CCL: ELECTRONIC PROPERTIES OF PI-CONJUGATED MATERIALS II Message-Id: <-43790-110128173016-12009-fFz6YrRz0kX+/THD21KhBg!=!server.ccl.net> X-Original-From: Steen Hammerum Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Fri, 28 Jan 2011 23:29:53 +0100 (MET) MIME-Version: 1.0 Sent to CCL by: Steen Hammerum [steen_._kiku.dk] Jim - Yes, there is a good reason. In one word, networking. Most of the work presented in lectures at conferences and symposia will have been published recently or is likely to appear in print shortly. The primary value derived from the presentation is the conversation it generates, between presenter and members of the audience, and among those in the audience, mostly informally, often after the presentation. New ideas will be tried out, but more often than not in the poster sessions that almost always are part of the program. These often include matter that the author wishes to use as a starting point for discussion with other participants, possibly in a form that is not well suited for preservation over many years. The key technology employed at conferences and symposia is neither > from this nor the previous century, but much older. It is conversation, discussion, the making and confirmation of personal contacts, initiation of collaboration. Not easily replaced by electronic or web-based audio-visual tools. Best wishes, Steen Hammerum > > > Sent to CCL by: "Jim Kress" [ccl_nospam|*|kressworks.com] > I've noticed an increasing volume of symposia being presented to the CCL, > the attached just being one example. > > Is there any particular reason that none, or an insignificant minority, of > these symposia are not being presented via webcast, webinars or podcasts? > It would seem that those methods would make the symposia available to a much > larger audience, providing for a much wider dissemination of information, > while allowing for the acquisition of additional revenue for the symposia > organizers and perhaps even lowering symposia costs. > > Is there any reason Corporations, Foundations, Universities, and Government > Agencies are not adopting this 20th century technology for use in the 21st? > > Jim > > > -----Original Message----- > > From: owner-chemistry+ccl_nospam==kressworks.com^^^ccl.net [mailto:owner- > > chemistry+ccl_nospam==kressworks.com^^^ccl.net] On Behalf Of Volker Engel > > voen^-^phys-chemie.uni-wuerzburg.de > > Sent: Friday, January 28, 2011 4:50 AM > > To: Kress, Jim > > Subject: CCL: ELECTRONIC PROPERTIES OF PI-CONJUGATED MATERIALS II > > > > > > Sent to CCL by: "Volker Engel" [voen]=[phys-chemie.uni-wuerzburg.de] > > FIRST ANNOUNCEMENT > > > > ELECTRONIC PROPERTIES of PI-CONJUGATED MATERIALS II > > > > September 27-30, 2011 > > > > Wrzburg, Germany > > > > http://www.gk-1221.uni-wuerzburg.de/pi2011 > > > > In 2006, the German Science Foundation established the Graduate > > Research School > > Control of Electronic Properties of Aggregated pi-Conjugated Molecules > > at the Universitt of Wrzburg (http://www.gk-1221.uni- > > wuerzburg.de/startseite). > > The first international symposium of the Graduate Research School took > > place in 2008. > > > > We are pleased to announce the second international symposium > > > > ELECTRONIC PROPERTIES OF PI-CONJUGATED MATERIALS II > > > > which will take place from September 27th to September 30th 2011 in the > > Wrzburg > > in the Wrzburg Residenz, a site of UNESCOs world heritage > > (http://www.residenz-wuerzburg.de/englisch/residenz/index.htm). > > > > The focus of the conference is on the synthesis, spectroscopy and > > theory of > > pi-aggregates. The list of invited speakers includes > > > > J.-L. Bredas (Georgia Tech) > > S. Grimme (Mnster) > > K. Leo (Dresden) > > E. Nakamura (Tokyo) > > J.P. Oglivie (Michigan) > > F. Spano (Temple) > > N. Ueno (Chiba) > > E. Vauthey (Geneva) > > S. Wang (Queen's) > > M.R. Wasielewski (Northwestern) > > > > Arrival is scheduled on Tuesday, September 27, 2011. The registration > > is > > accompanied by a reception in the afternoon/evening. > > > > The program starts on Wednesday and ends on Friday, lunchtime. It > > includes > > invited lectures, lectures given by students from the Graduate school > > and a > > poster session. > > > > Further information will soon be provided at our web site and in the > > Second announcement. > > > > On behalf of the Graduate Research School 1221, > > > > Volker Engel > > Institute for Physical and Theoretical Chemistry > > University of Wrzburg > > E-mail: voen * phys-chem.uni-wuerzburg.de> To recover the email address of the author of the message, please > > change> > > -- Steen Hammerum steen()kiku.dk Department of Chemistry (+45) 35 32 02 08 University of Copenhagen, Denmark fax: (+45) 35 32 02 12 From owner-chemistry@ccl.net Sat Jan 29 00:44:00 2011 From: "Herbert Fruchtl herbert.fruchtl:st-andrews.ac.uk" To: CCL Subject: CCL: Symposia Message-Id: <-43791-110128183636-17005-fVkajqfTBbsybBC4IKOkeQ[A]server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 28 Jan 2011 23:36:01 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl#st-andrews.ac.uk] > > Is there any particular reason that none, or an insignificant minority, of > these symposia are not being presented via webcast, webinars or podcasts? > It would seem that those methods would make the symposia available to a much > larger audience, providing for a much wider dissemination of information, > while allowing for the acquisition of additional revenue for the symposia > organizers and perhaps even lowering symposia costs. > > Is there any reason Corporations, Foundations, Universities, and Government > Agencies are not adopting this 20th century technology for use in the 21st? > The best technology to disseminate information or find out what's going on in your field, in use for at least 3000 years, is to sit down with people of similar interest over a beer and diss the boring session of talks you just had to endure. Seriously: the "social" aspect of meeting people offline and face to face, creating and refreshing collaborations and sometimes friendships, is an aspect of conferences at least as important as the presentations themselves. Following an online presentation is less useful than reading a paper. Herbert ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk From owner-chemistry@ccl.net Sat Jan 29 01:59:00 2011 From: "aloysius bella A aloysius.bella..gmail.com" To: CCL Subject: CCL:G: overlap integral Message-Id: <-43792-110129015713-10927-Q1WoRvx8roKuIT6SYPEZLQ.@.server.ccl.net> X-Original-From: "aloysius bella A" Date: Sat, 29 Jan 2011 01:57:11 -0500 Sent to CCL by: "aloysius bella A" [aloysius.bella,,gmail.com] Hello, I tried to calculate the overlap matrix/integral value for hydrogen molecule by using gaussian 03/09. I have used this basis set # hf/3-21g geom=connectivity iop(3/32=1) to find it.But i couldnt get the result . Can anyone explain how to find overlap integral for simple diatomic molecules? what is the IOP key word ? how to get overlap matrix/integral value from the output? Lot of thanks in advance. A. Bella, aloysius.bella__gmail.com From owner-chemistry@ccl.net Sat Jan 29 05:02:00 2011 From: "Mehdi Esrafili m_esrafili__yahoo.com" To: CCL Subject: CCL:G: overlap integral Message-Id: <-43793-110129045607-21004-5kA4gPIoyX4BQ1GBB8sWBw^-^server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="0-691917478-1296294950=:16996" Date: Sat, 29 Jan 2011 01:55:50 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili###yahoo.com] --0-691917478-1296294950=:16996 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bella;=0AI think=A0you should=A0run a population analysis such as Mull= ikan analysis =0Ausing=A0pop=3Dfull command.=0ACheers=0AMehdi=0A=A0=0A-----= ---------------------------------------------------------------------------= ----------------------------------------------=A0=A0=0A=0A`The man who make= s no mistakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= Edward John Phelps (1822-1900)=0A-----------------------------------------= ---------------------------------------------------------------------------= ----------=0A =0AMehdi D. Esrafili=0AAssistant Professor of Physical Chemis= try=A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic Sc= iences,University of=0AMargheh, Iran. =0AE-mail 1:m_esrafili|yahoo.com=0AE-= mail 2: esrafili|maragheh.ac.ir=0A-----------------------------------------= ---------------------------------------------------------------------------= ----------=0A =0A=0A=0A=0A=0A________________________________=0AFrom: aloys= ius bella A aloysius.bella..gmail.com =0ATo: "Esra= fili, Mehdi D " =0ASent: Fri, January 28, 201= 1 10:57:11 PM=0ASubject: CCL:G: overlap integral=0A=0A=0ASent to CCL by: "a= loysius bella A" [aloysius.bella,,gmail.com]=0AHello,=0AI tried to calculat= e the overlap matrix/integral value for hydrogen molecule by =0Ausing gauss= ian 03/09.=0AI have used this basis set # hf/3-21g geom=3Dconnectivity iop(= 3/32=3D1) to find =0Ait.But i couldnt get the result .=0ACan anyone explain= how to find overlap integral for simple diatomic molecules?=0Awhat is the = IOP key word ? how to get overlap matrix/integral value from the =0Aoutput?= =A0 =0A=0ALot of thanks in advance. =0A=0AA. Bella,=0Aaloysius.bella(!)gmai= l.com=0A=0A=0A=0A-=3D This is automatically added to each message by the ma= iling script =3D-=0ATo recover the email address of the author of the messa= ge, please change=0Athe strange characters on the top line to the | sign. Y= ou can also=0A=0A=0AE-= mail to subscribers: CHEMISTRY|ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl= .net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-= REQUEST|ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_cc= l_message=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/che= mistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.= ccl.net=0A=0A=0AConferences: http://server.ccl= .net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL = with 5.7.1 error, check:=0A=A0 =A0 =A0=0A= =0A=0A=0A=0A --0-691917478-1296294950=:16996 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
Dear Bella;
=0A
I think you should run a population an= alysis such as Mullikan analysis using pop=3Dfull command.
Cheers
=0A
Mehdi
=0A
 
=0A
--------------------------------------------------= ---------------------------------------------------------------------------= -  
=0A
`The man who makes no mistakes does not usually make anything= .'
=0A
            =             &nb= sp;         Edward John Phelps (182= 2-1900)
=0A
-------------------------------------------------------------------= -----------------------------------------------------------
Mehdi D. Es= rafili
=0A
Assistant Professor of Physical Chemistry 
Current a= ddress: Department of Chemistry,
=0A
Faculty of Basic Sciences,U= niversity of
=0A
Margheh, Iran.
=0A
E-mail 1: m_esrafili|yahoo.com E-mail 2: esrafili|maragheh.ac.ir
=0A
---------------------------------= ---------------------------------------------------------------------------= ------------------
=0A

=0A

=0A
=0A
=0AFrom: aloysius bella A aloysius.bella..gmail.com <owner-c= hemistry|ccl.net>
To:= "Esrafili, Mehdi D " <m_esrafili|yahoo.com>
Sent: Fri, January 28, 2011 10:57:11 PM<= BR>Subject: CCL:G: overlap = integral


Sent to CCL by: "aloysius bella A" [aloysius.bel= la,,gmail.com]
Hello,<= BR>I tried to calculate the overlap matrix/integral value for hydrogen mole= cule by using gaussian 03/09.
I have used this basis set # hf/3-21g geom= =3Dconnectivity iop(3/32=3D1) to find it.But i couldnt get the result .
= Can anyone explain how to find overlap integral for simple diatomic molecul= es?
what is the IOP key word ? how to get overlap matrix/integral value = > from the output? 
Lot of thanks in advance.

A. Bella,
aloysius.bella(!)gmail.com



-= =3D This is automatically added to each message by the mailing script =3D-<= BR= l= ook up the X-Original-From: line in the mail header.

E-mail to subsc= ribers: CHEMISTRY|ccl.net or use:
      http://www.ccl= .net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST|ccl.net or use
      http:= //www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe= :
     
=
Job: http://www.ccl= .net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/i= ndex.shtml
     

RTFI: http://w= ww.ccl.net/chemistry/aboutccl/instructions/


=0A=0A --0-691917478-1296294950=:16996-- From owner-chemistry@ccl.net Sat Jan 29 08:27:00 2011 From: "rocky walden rocky.walden19/./gmail.com" To: CCL Subject: CCL: Suggestion / Help need on Best possible way to choose Molecule... Message-Id: <-43794-110129082343-11690-Q4QgoUrT9k5ZjJcsK5/7kA-*-server.ccl.net> X-Original-From: rocky walden Content-Type: multipart/alternative; boundary=00163630f5855054a8049afc146e Date: Sat, 29 Jan 2011 14:22:50 +0100 MIME-Version: 1.0 Sent to CCL by: rocky walden [rocky.walden19~!~gmail.com] --00163630f5855054a8049afc146e Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Users, I have performed a calculation to using Monte Carlo simulated annealing method and i got the results, then i have calculated the similarity between the output (Result) molecules and my input molecules. I also have a Totel Energy profile of each molecule. Now my problem is that which molecule should i use for my further work. Should i use the high similarty scored molecule or Lowsimilarity score? Should i Use a molecuel with low energy molecule? For your visual inspection, i have put some results can any one suggest me the best possible way to pick the molecule form the below results. Molecule No. Total Energy (calculated) CSM (Crystal Simalarity Measure) P212 -162.1699480 0.24699527 P212 -162.1342690 0.25557567 P21C -163.3373940 0.23333334 P21C -155.3833190 0.30312095 P1 -163.1265340 0.23617330 P1 -158.3465410 0.28104005 Thanks & Regards Walden R --00163630f5855054a8049afc146e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 RGVhciBDQ0wgVXNlcnMsPGJyPqAgSSBoYXZlIHBlcmZvcm1lZCBhIGNhbGN1bGF0aW9uIHRvIHVz aW5nIE1vbnRlIENhcmxvIHNpbXVsYXRlZCBhbm5lYWxpbmcgbWV0aG9kIGFuZCBpIGdvdCB0aGUg cmVzdWx0cywgdGhlbiBpIGhhdmUgY2FsY3VsYXRlZCB0aGUgc2ltaWxhcml0eSBiZXR3ZWVuIHRo ZSBvdXRwdXQgKFJlc3VsdCmgIG1vbGVjdWxlcyBhbmQgbXkgaW5wdXQgbW9sZWN1bGVzLjxicj4K oCBJIGFsc28gaGF2ZSBhIFRvdGVsIEVuZXJneSBwcm9maWxlIG9mIGVhY2ggbW9sZWN1bGUuIE5v dyBteSBwcm9ibGVtIGlzIHRoYXQgd2hpY2ggbW9sZWN1bGUgc2hvdWxkIGkgdXNlIGZvciBteSBm dXJ0aGVyIHdvcmsuPGJyPqBTaG91bGQgaSB1c2UgdGhlIGhpZ2ggc2ltaWxhcnR5IHNjb3JlZCBt b2xlY3VsZSBvciBMb3dzaW1pbGFyaXR5IHNjb3JlPzxicj5TaG91bGQgaSBVc2UgYSBtb2xlY3Vl bCB3aXRoIGxvdyBlbmVyZ3kgbW9sZWN1bGU/PGJyPgo8YnI+Rm9yIHlvdXIgdmlzdWFsIGluc3Bl Y3Rpb24sIGkgaGF2ZSBwdXQgc29tZSByZXN1bHRzIGNhbiBhbnkgb25lIHN1Z2dlc3QgbWUgdGhl IGJlc3QgcG9zc2libGUgd2F5IHRvIHBpY2sgdGhlIG1vbGVjdWxlIGZvcm0gdGhloCBiZWxvdyBy ZXN1bHRzLiA8YnI+PGJyPgogPHRhYmxlIGJvcmRlcj0iMCIgY2VsbHBhZGRpbmc9IjAiIGNlbGxz cGFjaW5nPSIwIiBoZWlnaHQ9IjEiIHdpZHRoPSIxIj48Y29sIHN0eWxlPSJ3aWR0aDogNjBwdDsi IHNwYW49IjIiIHdpZHRoPSI4MCI+CiA8dGJvZHk+CiAKIDx0ciBzdHlsZT0iaGVpZ2h0OiAxNXB0 OyIgaGVpZ2h0PSIyMCI+CiAgPHRkIHN0eWxlPSJoZWlnaHQ6IDE1cHQ7IiBhbGlnbj0icmlnaHQi IGhlaWdodD0iMjAiPjwvdGQ+PHRkIGFsaWduPSJyaWdodCI+PC90ZD48L3RyPjx0ciBzdHlsZT0i aGVpZ2h0OiAxNXB0OyIgaGVpZ2h0PSIyMCI+PHRkIHN0eWxlPSJoZWlnaHQ6IDE1cHQ7IiBhbGln bj0icmlnaHQiIGhlaWdodD0iMjAiPjwvdGQ+PHRkIGFsaWduPSJyaWdodCI+PC90ZD48L3RyPjx0 ciBzdHlsZT0iaGVpZ2h0OiAxNXB0OyIgaGVpZ2h0PSIyMCI+Cjx0ZCBzdHlsZT0iaGVpZ2h0OiAx NXB0OyIgYWxpZ249InJpZ2h0IiBoZWlnaHQ9IjIwIj48L3RkPjx0ZCBhbGlnbj0icmlnaHQiPjwv dGQ+PC90cj48dHIgc3R5bGU9ImhlaWdodDogMTVwdDsiIGhlaWdodD0iMjAiPjx0ZCBzdHlsZT0i aGVpZ2h0OiAxNXB0OyIgYWxpZ249InJpZ2h0IiBoZWlnaHQ9IjIwIj48L3RkPjx0ZCBhbGlnbj0i cmlnaHQiPjwvdGQ+PC90cj48dHIgc3R5bGU9ImhlaWdodDogMTVwdDsiIGhlaWdodD0iMjAiPgo8 dGQgc3R5bGU9ImhlaWdodDogMTVwdDsiIGFsaWduPSJyaWdodCIgaGVpZ2h0PSIyMCI+PC90ZD48 dGQgYWxpZ249InJpZ2h0Ij48L3RkPjwvdHI+PC90Ym9keT48L3RhYmxlPk1vbGVjdWxlIE5vLqCg oCBUb3RhbCBFbmVyZ3kgKGNhbGN1bGF0ZWQpoKCgoKCgoKCgoKCgoKAgQ1NNIChDcnlzdGFsIFNp bWFsYXJpdHkgTWVhc3VyZSk8YnI+UDIxMiCgoKCgoKCgoKCgoKCgoKCgoKCgoKAgLTE2Mi4xNjk5 NDgwoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCAwLjI0Njk5NTI3PGJyPgpQMjEy oCCgoKCgoKCgoKCgoKCgoKCgoKCgoCAtMTYyLjEzNDI2OTCgoKCgoKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgIDAuMjU1NTc1Njc8YnI+UDIxQ6CgoKCgoKCgoKCgoKCgoKCgoKCgoKAgLTE2 My4zMzczOTQwoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCAwLjIzMzMzMzM0PGJy PlAyMUOgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIC0xNTUuMzgzMzE5MKCgoKCgoKCgoKCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKAgMC4zMDMxMjA5NTxicj4KUDGgoKCgoKCgoKCgoKCgoKCgoKCgoKCg oKCgoCAtMTYzLjEyNjUzNDCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIDAuMjM2 MTczMzA8YnI+UDGgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoCAtMTU4LjM0NjU0MTCgoKCgoKCg oKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgoKCgIDAuMjgxMDQwMDU8YnI+PGJyPjxicj5UaGFua3Mg JmFtcDsgUmVnYXJkczxicj5XYWxkZW4gUjxicj4K --00163630f5855054a8049afc146e-- From owner-chemistry@ccl.net Sat Jan 29 12:13:00 2011 From: "Lochana C Menikarachchi lochanac#yahoo.com" To: CCL Subject: CCL: ONIOM Molecular Orbitals Message-Id: <-43795-110129121046-20412-KJOdXVkl4zqCQ5ozch2dxg : server.ccl.net> X-Original-From: "Lochana C Menikarachchi" Date: Sat, 29 Jan 2011 12:10:45 -0500 Sent to CCL by: "Lochana C Menikarachchi" [lochanac=-=yahoo.com] Dear All, I ran a TDDFT calculation with ONIOM. %chk=barn35-TD.chk %mem=2GB %Nproc=2 # oniom=(b3lyp td=(singlets,nstates=5)/6-311+g(d):amber)=embed IOp(1/64=203) pop=full geom=connectivity scf=direct test Calculation finished OK. However at the end of the calculation I don't find MO information for the QM layer inside the formatted checkpoint file created with formchk. When I ran cubegen it crashes with segfault. The error says no Alpha MO information found in .fchk. That is correct. I don't see that information inside fchk. I also tried latest version of gaussview. Does anybody encountered this problem?? Thanks. Lochana From owner-chemistry@ccl.net Sat Jan 29 13:17:00 2011 From: "Alejandro Pisanty apisan+*+servidor.unam.mx" To: CCL Subject: CCL: Symposia Message-Id: <-43796-110129022133-23708-PDFeIg+A/R0l5puyy2AnmA++server.ccl.net> X-Original-From: Alejandro Pisanty Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Sat, 29 Jan 2011 07:21:12 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Alejandro Pisanty [apisan=-=servidor.unam.mx] Hi, I will definitely side with Jim Kress on this one and expand. Herbert and Steen are not wrong in describing the importance of networking between people and ideas in face-to-face (f2f) conferences. But it is a false dilemma to oppose f2f interaction and online interaction. The value of a streamed or recorded video of a talk in a conference can be of extreme value to a scientist or to students unable to travel to the conference. And, more and more often, there is a continuum between the f2f and the online relations. Online synchronous comment of speeches and talks constitutes a healthy backchannel which may on occasion be even more illuminating than the talk because of the open possibility of learning of the background, clarifying points on the go, etc. In many fields, a webcast plus a vigourous tweetstream have become the norm (and I'm sure a number of CCL-related conferences are working that way; Jim's question is for the many which aren't.) This particular community, the CCL, is one of the strongest proofs of the value we assign to "augmented" interactions which are not limited to the bursty nature of conference contact. We started being 100 people (that was the room's capacity) in a meeting in Ohio. Jan Labanowski started an email discussion list in 1991 and we will now be 20 years into it. It is one of the healthiest virtual communities known. We as a profession are evolving, and sticking to face-to-face+email seems unnecessarily conservative. Let's wish/hope/ask that conference organizers do more to provide opportunities for remote interaction and let's all expand the already vital online communication this list is known for. I would certainly welcome (on- or off-list) examples of theoretical/quantum/computational chemistry events which have a strong online or remote component and offer to provide examples from other, related or exemplary fields. Yours, Alejandro Pisanty . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty UNAM, Av. Universidad 3000, 04510 Mexico DF Mexico Tels. +52-(1)-55-5105-6044, +52-(1)-55-5418-3732 * Mi blog/My blog: http://pisanty.blogspot.com * LinkedIn profile: http://www.linkedin.com/in/pisanty * Twitter: http://twitter.com/apisanty * Unete al grupo UNAM en LinkedIn, http://www.linkedin.com/e/gis/22285/4A106C0C8614 * Ven a ISOC Mexico, http://www.isoc.org.mx, ISOC http://www.isoc.org *Participa en ICANN, http://www.icann.org . . . . . . . . . . . . . . . . . . . . . . . . . . On Fri, 28 Jan 2011, Herbert Fruchtl herbert.fruchtl:st-andrews.ac.uk wrote: > Date: Fri, 28 Jan 2011 23:36:01 +0000 > From: "Herbert Fruchtl herbert.fruchtl:st-andrews.ac.uk" > > Reply-To: CCL Subscribers > To: "Pisanty, Alejandro " > Subject: CCL: Symposia > > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl#st-andrews.ac.uk] >> >> Is there any particular reason that none, or an insignificant minority, of >> these symposia are not being presented via webcast, webinars or podcasts? >> It would seem that those methods would make the symposia available to a much >> larger audience, providing for a much wider dissemination of information, >> while allowing for the acquisition of additional revenue for the symposia >> organizers and perhaps even lowering symposia costs. >> >> Is there any reason Corporations, Foundations, Universities, and Government >> Agencies are not adopting this 20th century technology for use in the 21st? >> > The best technology to disseminate information or find out what's going on in > your field, in use for at least 3000 years, is to sit down with people of > similar interest over a beer and diss the boring session of talks you just had > to endure. > > Seriously: the "social" aspect of meeting people offline and face to face, > creating and refreshing collaborations and sometimes friendships, is an aspect > of conferences at least as important as the presentations themselves. Following > an online presentation is less useful than reading a paper. > > Herbert > > > ------------------------------------------------------------------ > University of St Andrews Webmail: https://webmail.st-andrews.ac.uk> > > From owner-chemistry@ccl.net Sat Jan 29 13:52:00 2011 From: "Vasile Chis vasile.chis|a|phys.ubbcluj.ro" To: CCL Subject: CCL:G: overlap integral Message-Id: <-43797-110129044356-12392-U8S5dE6NcecHXrJ3Sk0TsA+/-server.ccl.net> X-Original-From: Vasile Chis Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sat, 29 Jan 2011 11:43:16 +0200 MIME-Version: 1.0 Sent to CCL by: Vasile Chis [vasile.chis_-_phys.ubbcluj.ro] Dear A. Bella, you must include ExtraLinks=L316 iop(3/33=1) scf=conventional gfinput gfprint pop(regular) in your route section, i.e. #p hf/3-21G ExtraLinks=L316 iop(3/33=1) scf=conventional gfinput gfprint pop(regular) You will find the overlap matrix (among others) in your output file. Best regards, Vasile Chis =========================== Prof.dr. Vasile Chiș Babeș-Bolyai University Faculty of Physics Kogălniceanu 1 RO-400084 Cluj-Napoca Romania Tel:  +40264405300 Fax: +40591906 vasile.chis::phys.ubbcluj.ro www.phys.ubbcluj.ro/~vasile.chis =========================== ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "Homines dum docent discunt" - Seneca ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ On Sat, Jan 29, 2011 at 8:57 AM, aloysius bella A aloysius.bella..gmail.com wrote: > > Sent to CCL by: "aloysius bella A" [aloysius.bella,,gmail.com] > Hello, > I tried to calculate the overlap matrix/integral value for hydrogen molecule by using gaussian 03/09. >  I have used this basis set # hf/3-21g geom=connectivity iop(3/32=1) to find it.But i couldnt get the result . >  Can anyone explain how to find overlap integral for simple diatomic molecules? > what is the IOP key word ? how to get overlap matrix/integral value from the output? > Lot of thanks in advance. > > A. Bella, > aloysius.bella(!)gmail.com>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > >