From owner-chemistry@ccl.net Fri Feb 3 09:15:00 2012 From: "Joseph Tucker joe.tucker|*|scienomics.com" To: CCL Subject: CCL: Announcing SciMeeting2012 Message-Id: <-46232-120203091100-20230-rzrP7fV738CrcikYzZXUPg^^server.ccl.net> X-Original-From: "Joseph Tucker" Date: Fri, 3 Feb 2012 09:10:57 -0500 Sent to CCL by: "Joseph Tucker" [joe.tucker-,-scienomics.com] SciMeeting2012. Applied molecular simulations for product and process design. May 31st & June 1st - Paris, France This international conference aims to promote the use of molecular simulations in the industrial environment. The focus is set on theoretical and computational methods and how they can become efficient engineering tools capable of addressing the challenges faced by industrial R&D for product and process design and optimization. Confirmed Keynote Speakers: Prof. George Jackson, Imperial College London Dr. Shahin Negahban, CTO, ADCO Prof. J. Ilja Siepmann, University of Minnesota Register at: http://www.scienomics.com/SciMeeting2012 or contact: info|-|scienomics.com From owner-chemistry@ccl.net Fri Feb 3 12:06:00 2012 From: "ABHISHEK SHAHI shahi.abhishek1984^gmail.com" To: CCL Subject: CCL:G: Memory and CPU Time Message-Id: <-46233-120203115643-27825-lm4m9E6xCfCb6hTEWiC5xg*o*server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=20cf306f748238219004b81232d8 Date: Fri, 3 Feb 2012 22:26:18 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984- -gmail.com] --20cf306f748238219004b81232d8 Content-Type: text/plain; charset=ISO-8859-1 Dear All, How to know that a particular JOB will take how much memory and CPU time in gaussian 03/09 program ? Is there any keyword to calculate the same without performing calculation. I know that how to define the memory and diskspace in gaussian But need to know how much value should put there. Thanks in advance. *ABHISHEK SHAHI* * Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12*, India * * --20cf306f748238219004b81232d8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

=A0=A0=A0 How to know that a particular JOB will take how= much memory and CPU time in gaussian 03/09 program ? Is there any keyword = to calculate the same without performing calculation. I know that how to de= fine the memory and diskspace in gaussian But need to know how much value s= hould put there.
=A0=A0=A0 Thanks in advance.



=A0ABHISHEK SHAHI

Inorganic and Physical Chemistry Indian= Institute Of Science
Bangalore-12, India



--20cf306f748238219004b81232d8-- From owner-chemistry@ccl.net Fri Feb 3 13:34:00 2012 From: "mohamed Amine m.o.m**live.fr" To: CCL Subject: CCL:G: forgot charge in optimisation Message-Id: <-46234-120203133252-32610-ub8ZRJS4zlK+L27sMx39rQ : server.ccl.net> X-Original-From: "mohamed Amine" Date: Fri, 3 Feb 2012 13:32:51 -0500 Sent to CCL by: "mohamed Amine" [m.o.m() live.fr] Hi Gaussian user's I am doing an optimisation of two molecule and i forget the two charge +1 and +2 . Is it correct to do the optimisation of the two new optimised structure with charge +1 and +2? or i do this to the starting structure? 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charset="utf-8" Date: Fri, 3 Feb 2012 19:12:38 -0500 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong/a\q-chem.com] Dear Colleague, We are pleased to announce the official release of Q-Chem 4.0. Q-Chem 4.0 represents the latest development in quantum chemistry methodology and includes: • Dispersion-corrected and double hybrid DFT functionals; • Faster algorithms for DFT, HF and coupled-cluster calculations; • Structures and vibrations of excited states with TD-DFT; • Methods for mapping complicated potential energy surfaces; • Efficient valence space models for strong correlation; • More choices for excited states, solvation and charge-transfer; • Effective Fragment Potential and QM/MM for large systems; • Shared-memory for multicores and implementations for GPU's. A complete list of the new features can be found at the our website: http://www.q-chem.com. In addition, you can now find us on the social network Facebook at http://www.facebook.com/QChemSoftware. I hope you will LIKE us there. We are also pleased to inform you that a new public domain graphic user interface for Q-Chem called IQMol is available at www.iqmol.org. I apologize if you have received multiple copies of this announcement. Happy Computing, Jing **** Jing Kong, Ph.D., CEO & Chief Scientist, www.q-chem.com http://www.facebook.com/profile.php?id=1679567468&sk=info