From owner-chemistry@ccl.net Thu May 19 00:31:00 2011 From: "Haibin Scopus lihb734[A]yahoo.com" To: CCL Subject: CCL: Workshop on Electronic Structure Calculations preceding WATOC 2011 Message-Id: <-44703-110518224825-1711-S0Q0gtxjlMblD+VxjYsRZQ]^[server.ccl.net> X-Original-From: Haibin Scopus Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 18 May 2011 19:47:59 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734-$-yahoo.com] Dear Dr. Kong other Qchemers,      In your releaseing note, you mentioned "TD-DFT analytic gradient and Hessian for excited-state structure optimization". So, I want to know that does it means that we can calculate the frequecy of excited states in a analytic way? Or it only calculate the gradient analytically, but the frequecy of excited states will be calculated by means of numerical difference of analytical gradient?     Looking forward to your reply!     Best wishes     Mr. Haibin Li Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University changchun, Jilin, 130024 PR CHINA E-mail: lihb734++nenu.edu.cn; lihb734++yahoo.com http://www.nenu.edu.cn ----- Original Message ----- > From: Jing Kong jkong:-:q-chem.com > To: "Li, Hai-Bin " > Cc: > Sent: Thursday, May 19, 2011 12:12 AM > Subject: CCL: Workshop on Electronic Structure Calculations preceding WATOC 2011 > > > Sent to CCL by: "Jing Kong" [jkong__q-chem.com] > Dear colleague: > > Q-Chem would like to invite you to a workshop of quantum chemistry in > Santiago de Compostela, Spain in the afternoon of Saturday, July 16, 2011.  > It is the day before WATOC 2011 starts. The workshop will highlight some of > the features in the new Q-Chem 4.0 software package.  Q-Chem 4.0 contains > significant new functionality, including: > > * TD-DFT analytic gradient and Hessian for excited-state structure > optimization;; > * IRC searches for mapping complicated potential energy surfaces; > * Range-separated and dispersion-corrected DFT functionals; > * Faster algorithms for DFT, HF and coupled-cluster calculations; > * More choices for excited-state, solvation and charge-transfer > calculations; > * Effective Fragment Potential and QM/MM for treating large systems; > * Maximum Overlap Method for excited-state calculations of large systems; > * Intracules for analysis of two-electron properties; > * Shared-memory for multicore systems and implementations for GPUs; > > as well as many other areas. > > > The workshop will consist of seminars and a demonstration of Q-Chem 4.0. > Seminar speakers include Christian Ochsenfeld (Uni Muenchen), David Casanova > (Uni Barcelona), Martin Head-Gordon (Uni California, Berkeley), Peter Gill > (Australian National Uni) and Anna Krylov (Uni Southern California). The > meeting will take place at the site of WATOC. The registration fee is $25 > and covers coffee, tea and soft drinks. > > All workshop participants will receive a free six-month license for > unlimited use of Q-Chem 4.0. > > Please register by June 16 on our website > (www.q-chem.com/wsspa_regist.html). > > > Happy Computing, > > Jing Kong, PhD > CEO and Chief Scientist > Q-Chem, Inc.>      >      >      >      >    From owner-chemistry@ccl.net Thu May 19 01:24:01 2011 From: "Jan Dillen jlmd^^sun.ac.za" To: CCL Subject: CCL: CASSCF(2,2) energy problem Message-Id: <-44704-110519011511-28392-yDenn4g0OXABGJ1p1RyB5w-*-server.ccl.net> X-Original-From: "Jan Dillen" Date: Thu, 19 May 2011 01:15:08 -0400 Sent to CCL by: "Jan Dillen" [jlmd!^!sun.ac.za] Dear all, I am doing a CASSCF(2,2)/6-31G(d) calculation with g09 on a simple cyclic hydrocarbon. It has one isolated double bond so there is not much uncertainty about the choice of orbitals for the active space. My starting geometry is close to optimal because it is the final point in a previous IRC run at the same level and basis set. At step two of the geometry optimization, the energy shoots up by about 10 hartrees, despite the fact that the geometry hardly changes. After a few cycles, the energy drops by roughly the same amount, but oscillates around a value ~20 kcal/mol higher than the starting value until the maximum numbers of optimization cycles is reached. The molecule has no symmetry. Comments much appreciated. Jan Dillen From owner-chemistry@ccl.net Thu May 19 17:39:00 2011 From: "Wagener, M. \(Markus\) markus.wagener#%#spcorp.com" To: CCL Subject: CCL: 9th International Conference on Chemical Structures Message-Id: <-44706-110519140814-5362-mJcdC3KSw49tShCEVrQHNQ#server.ccl.net> X-Original-From: "Wagener, M. \(Markus\)" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 19 May 2011 20:07:59 +0200 MIME-Version: 1.0 Sent to CCL by: "Wagener, M. \(Markus\)" [markus.wagener(-)spcorp.com] Registration for 9th International Conference on Chemical Structures (ICCS) closes on May 22. The level of registration is high but we still have some availability. So, if you plan to attend, please complete your registration very soon. Dr Engelbert Zass (ETH) will be receive the CSA Trust Mike Lynch Award and open the conference on Sunday June 5 with the keynote presentation: The intermediary reloaded - On the need for a "Go-Between" to information users and producers. Over the next fours, 34 oral presentations and 78 posters will be presented. In addition to the scientific program the following 18 companies will be represented in the commercial exhibition: Chemical Computing Group Cresset BMD Limited Simulations Plus, Inc Molecular Networks GmbH InteLigand GmbH Schrodinger Inc BioSolveIT GmbH Tripos OpenEye Scientific Software Inc Accelrys Inc Xemistry GmbH Evolvus Keymodule Ltd Chemical Abstracts Service CambridgeSoft Corporation Mesa Analytics & Computing, Inc Advanced Chemistry Development, Inc Dotmatics Ltd The conference dinner offers an excellent opportunity for networking and is on Wednesday evening. It is preceded by a cruise on the IJsselmeer and a visit to the picturesque village of Volendam. Please visit: www.int-conf-chem-structures.org for more information, the program and registration details. Keith T Taylor and Markus Wagener This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited --- Please immediately and permanently delete. Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. From owner-chemistry@ccl.net Thu May 19 18:14:00 2011 From: "Ghislain Deslongchamps ghislain]_[unb.ca" To: CCL Subject: CCL: Gordon Research Conference on "Visualization in Science and Education" and FREE pre-conference workshops in July 2011 Message-Id: <-44707-110519145650-6033-crKhOjnm0r7EYABuAM2XJA() server.ccl.net> X-Original-From: Ghislain Deslongchamps Content-Type: multipart/alternative; boundary=Apple-Mail-66--1040798264 Date: Thu, 19 May 2011 15:56:39 -0300 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Ghislain Deslongchamps [ghislain .. unb.ca] --Apple-Mail-66--1040798264 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 The Gordon Research Conference on "Visualization in Science and = Education" is still accepting applications for its 2011 meeting to be = held at Bryant University, Rhode Island, USA, July 10-15. One of the most successful GRCs, this international and highly = interdisciplinary biennial conference is one of the premier venues for = presentation of new visualization research and applications for the = science and education communities. The registration deadline is June 12. = The conference description, official program, and application info can = be found at:=20 http://taxane.chem.unb.ca/GRC-SciViz and = http://bit.ly/grc-viz-2011 Conference support is available for applicants, with priority given to = students, post-docs, and individuals from underrepresented sectors. We are also pleased to announce that three free pre-conference workshops = (July 8-10) are now available for registered participants of the GRC on = "Visualization in Science and Education". All participant costs, = including on-site accommodation and meals from Friday noon until GRC = check-in Sunday afternoon are included. These workshops have been = extremely popular in the past and space is limited, so apply early! This year, two-day workshops #1 and #2 will be offered concurrently on = July 8-9 (9 am - 5 pm both days) followed by workshop #3 on July 10 (1-3 = pm): Workshop #1: "Approaches to Designing Effective Visualizations" (July = 8-9, 9 am - 5 pm) - max. 20 participants leaders: Ga=EBl McGill (Harvard Medical School, USA) and Monica Zoppe = (CNR, Pisa, Italy) Workshop #2: "Assessing the Effectiveness of Visualization Projects" = (July 8-9, 9 am - 5 pm )- max. 20 participants leaders: David Geelan (University of Queensland, Australia) and Martin = Storksdieck (National Academy of Sciences, Washington, DC, USA) Workshop #3: "Creating Collaborative Communities" (July 10, 1 - 3 pm) - = max. 40 participants leaders: Elizabeth Dorland (Washington University, USA) and Robin Heyden = (Education Consultant, Boston, USA).=20 Workshop details and registration information can be found at: = http://taxane.chem.unb.ca/GRC-SciViz/workshops.html Please pass along this information to colleagues, collaborators, = students or other individuals who may benefit from attending our = Conference and pre-GRC workshops. We look forward to seeing you in Rhode Island this July! Elizabeth Dorland (dorland]~[wustl.edu) Ghislain Deslongchamps (ghislain]~[unb.ca) Co-Chairs, Gordon Research Conference on "Visualization in Science and = Education", Bryant U., Smithfield, RI, July 10-15, 2011 --Apple-Mail-66--1040798264 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1
The Gordon Research Conference on "Visualization in = Science and Education" is still accepting applications for its 2011 = meeting to be held at Bryant University, Rhode Island, USA, July = 10-15.
One of the most successful GRCs, = this international and highly interdisciplinary biennial = conference is one of the premier venues for presentation of new = visualization research and applications for the science and education = communities. The registration deadline is June 12. The = conference description, official program, and application info can be = found at: 


Conference = support is available for applicants, with priority given to students, = post-docs, and individuals from underrepresented sectors.

We are also = pleased to announce that three free pre-conference workshops (July 8-10) = are now available for registered participants of the GRC on = "Visualization in Science and Education". All participant costs, = including on-site accommodation and meals from Friday noon until GRC = check-in Sunday afternoon are included. These workshops have been = extremely popular in the past and space is limited, so apply = early!
This year, two-day workshops #1 and #2 = will be offered concurrently on July 8-9 (9 am - 5 pm both days) = followed by workshop #3 on July 10 (1-3 pm):
Workshop #1: "Approaches to Designing Effective = Visualizations" (July 8-9, 9 am - 5 pm)  - max. 20 = participants
leaders: Ga=EBl McGill (Harvard Medical School, USA) and = Monica Zoppe (CNR, Pisa, Italy)

Workshop #2: "Assessing the Effectiveness = of Visualization Projects" (July 8-9, 9 am - 5 pm )- max. 20 = participants
leaders: David Geelan (University of Queensland, Australia) = and Martin Storksdieck (National Academy of Sciences, Washington, DC, = USA)
Workshop #3: "Creating Collaborative Communities" (July 10, 1 = -  3 pm) - max. 40 participantsleaders: Elizabeth Dorland (Washington University, USA) and = Robin Heyden (Education Consultant, Boston, USA). 
Workshop details and registration information can be found at: =  http://taxane= .chem.unb.ca/GRC-SciViz/workshops.html


We look = forward to seeing you in Rhode Island this July!
Elizabeth Dorland (dorland]~[wustl.edu)Ghislain Deslongchamps (ghislain]~[unb.ca)
Co-Chairs,  Gordon Research Conference on "Visualization = in Science and Education", Bryant U., Smithfield, RI, July 10-15, = 2011 To: CCL Subject: CCL: iPhone & iPad 3D Molecule Browser - iMolview Message-Id: <-44708-110519145206-21043-Rb45Aoz+evXrKcr/2+DBLA:server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=20cf307c9f50c0d6c204a3a57fd3 Date: Thu, 19 May 2011 12:51:55 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock###ualberta.ca] --20cf307c9f50c0d6c204a3a57fd3 Content-Type: text/plain; charset=ISO-8859-1 Greetings Earthlings! Don't have any use for these devices yet. They are still not tried and trusted, although in the future they will provide a good connectivity solution. I know that my HP-41CV helped me as a grad student many years ago with programming. That device was a vast improvement over my slide rule! Those creating science apps should be applauded, so long as future devices do not get so hot as to set fire to my trousers! lol At present, I would need either bigger/more pockets or a briefcase to safely carry the device. I do not text anyone. It is not a replacement for a verbal conversation. So, I am content with my laptop. The screen is large enough for me to be able to see what I am writing in my manuscripts and I can SSH into my Linux box in the lab from anywhere. Instead of this new fangled micro-technology, I will buy a quad C34 basic server with 4 bulldozer 16 core cpus as soon as I have a new job. Presently, with 32 cores and regular desktop memory they can be assembled for ~$3K US, more with reg ECC memory. If I buy 1 a year, I should be able to take over the world by 2020. In the meantime, I still have about 2 dozen papers to write, 10 of which will be for a student who just received a Vanier Scholarship which was helped by his work with me on sterol-lipid interactions. Dave On Wed, May 18, 2011 at 11:09 AM, Gerard van Westen gerard.vanwestena/ gmail.com wrote: > Hi Andy, > > I was actually also wondering about this. As it seems that the majority of > people at out department use and Android phone, this would be of tremendous > help. > > Regards, > > Gerard > > On Wed, May 18, 2011 at 17:02, Jim Kress ccl_nospam|a|kressworks.com < > owner-chemistry[a]ccl.net> wrote: > >> >> Sent to CCL by: "Jim Kress" [ccl_nospam{=}kressworks.com] >> Is this going to be done for the Android OS, too? >> >> Jim >> >> > -----Original Message----- >> > From: owner-chemistry+ccl_nospam==kressworks.com%x%ccl.net [mailto: >> owner- >> > chemistry+ccl_nospam==kressworks.com%x%ccl.net] On Behalf Of Andrew >> Orry >> > andy-*-molsoft.com >> > Sent: Tuesday, May 17, 2011 9:29 PM >> > To: Kress, Jim >> > Subject: CCL: iPhone & iPad 3D Molecule Browser - iMolview >> > >> > >> > Sent to CCL by: Andrew Orry [andy]![molsoft.com] >> > On 5/7/2011 2:43 AM, Arne Dieckmann adieckma-$-googlemail.com wrote: >> > > Sent to CCL by: Arne Dieckmann [adieckma],[googlemail.com] >> > > Dear Andrew, >> > > >> > > how about loading in your own pdb files? I'd buy it if that will be >> > possible. >> > > >> > The latest version of iMolview (v1.2) is now synced with iTunes so you >> > can load in your own PDB files from there. We also fixed a graphics >> > issue with older iPhone/iPod devices and introduced a number of other >> > features and improvements. Please see the app page for the full release >> > notes:http://www.molsoft.com/iMolview.html >> > Thanks, >> > Andrew >> > >> > -- >> > Andrew Orry Ph.D. >> > MolSoft LLC >> > Senior Research Scientist >> > 11199 Sorrento Valley Road, S209 >> > San Diego >> > CA 92121 >> > Tel: 858-625-2000 x108 >> > Fax: 828-625-2888 >> > www.molsoft.com> To recover the email address of the author of the >> message, please >> > change>> E-mail to subscribers: CHEMISTRY[a]ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST[a]ccl.net or use>> >> >> > --20cf307c9f50c0d6c204a3a57fd3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Greetings Earthlings! Don't have any use for these devices yet. They ar= e still not tried and trusted, although in the future they will provide a g= ood connectivity solution. I know that my HP-41CV helped me as a grad stude= nt many years ago with programming. That device was a vast improvement over= my slide rule! Those creating science apps should be applauded, so long as= future devices do not get so hot as to set fire to my trousers! lol At pre= sent, I would need either bigger/more pockets or a briefcase to safely carr= y the device. I do not text anyone. It is not a replacement for a verbal co= nversation. So, I am content with my laptop. The screen is large enough for= me to be able to see what I am writing in my manuscripts and I can SSH int= o my Linux box in the lab from anywhere. Instead of this new fangled micro-= technology, I will buy a quad C34 basic server with 4 bulldozer 16 core cpu= s as soon as I have a new job. Presently, with 32 cores and regular desktop= memory they can be assembled for ~$3K US, more with reg ECC memory. If I b= uy 1 a year, I should be able to take over the world by 2020. In the meanti= me, I still have about 2 dozen papers to write, 10 of which will be for a s= tudent who just received a Vanier Scholarship which was helped by his work = with me on sterol-lipid interactions. Dave

On Wed, May 18, 2011 at 11:09 AM, Gerard van= Westen gerard.vanwestena/gmail.com <owner-chemistry!A!= ccl.net> wrote:
Hi Andy,

I was actually = also wondering about this. As it seems that the majority of people at out d= epartment use and Android phone, this would be of tremendous help.=A0

Regards,

Gerard

On Wed, May 18, 2011 at 17:02, Jim Kress ccl_nospam|a|<= a href=3D"http://kressworks.com" target=3D"_blank">kressworks.com <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "Jim Kress" [ccl_nospam{=3D}kressworks.com]
Is this going to be done for the Android OS, too?

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com%x%ccl.net [mailto:owner-
> chemistry+ccl_nospam=3D=3Dkressworks.com%x%c= cl.net] On Behalf Of Andrew Orry
> andy-*-molsoft.com
> Sent: Tuesday, May 17, 2011 9:29 PM
> To: Kress, Jim
> Subject: CCL: iPhone & iPad 3D Molecule Browser - iMolview
>
>
> Sent to CCL by: Andrew Orry [andy]![molsoft.com]
> On 5/7/2011 2:43 AM, Arne Dieckmann adieckma-$-googlemail.com wrote:
> > Sent to CCL by: Arne Dieckmann [adieckma],[googlemail.com]
> > Dear Andrew,
> >
> > how about loading in your own pdb files? I'd buy it if that w= ill be
> possible.
> >
> The latest version of iMolview (v1.2) is now synced with iTunes so you=
> can load in your own PDB files from there. We also fixed a graphics > issue with older iPhone/iPod devices and introduced a number of other<= br> > features and improvements. Please see the app page for the full releas= e
> notes:http://www.molsoft.com/iMolview.html
> Thanks,
> Andrew
>
> --
> Andrew Orry Ph.D.
> MolSoft LLC
> Senior Research Scientist
> 11199 Sorrento Valley Road, S209
> San Diego
> CA 92121
> Tel: 858-625-2000 x108
> Fax: 828-625-2888
> www.molsoft= .com> To recover the email address of the author of the message, ple= ase
> cha= nge>



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