From owner-chemistry@ccl.net Tue May 8 07:26:01 2012 From: "emmie aulakh emmie.aulakh a gmail.com" To: CCL Subject: CCL: INPUT for Sapt Message-Id: <-46868-120508031437-31333-rSgtq134W79uLp9dwoP8Xw**server.ccl.net> X-Original-From: emmie aulakh Content-Type: multipart/alternative; boundary=20cf307cfdc64ba00904bf812352 Date: Tue, 8 May 2012 12:44:30 +0530 MIME-Version: 1.0 Sent to CCL by: emmie aulakh [emmie.aulakh-#-gmail.com] --20cf307cfdc64ba00904bf812352 Content-Type: text/plain; charset=ISO-8859-1 Hello I have just started working on SAPT version 2002 linked to GAMESS . I have seen its manual for the inputs but its rather confusing. I dont know from where to start?? Can anyone help. Thanks in advance --20cf307cfdc64ba00904bf812352 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello
I have just started working on SAPT version 2002 linked to =A0GAM= ESS . I have seen its manual for the inputs but its rather confusing. I don= t know from where to start?? Can anyone help.
=A0=A0Thanks in adv= ance
--20cf307cfdc64ba00904bf812352-- From owner-chemistry@ccl.net Tue May 8 11:17:00 2012 From: "Prashant Singh Rana psrana(~)gmail.com" To: CCL Subject: CCL: Fastest tool to calculate the energy of a molecule ? Message-Id: <-46869-120508111437-9402-zUfUj5h9O5ZahE99Nz7NbA=-=server.ccl.net> X-Original-From: Prashant Singh Rana Content-Type: multipart/alternative; boundary=f46d0442827add138c04bf87d770 Date: Tue, 8 May 2012 20:44:29 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Singh Rana [psrana[]gmail.com] --f46d0442827add138c04bf87d770 Content-Type: text/plain; charset=UTF-8 Dear CCL subscribers, I want to calculate the energy of a molecular structure. 1. What is the fastest tool to calculate the energy of a molecule ? 2. Please also suggest some open source or free tools for energy calculation. -- Thanks & Regards Prashant Singh Rana --f46d0442827add138c04bf87d770 Content-Type: text/html; charset=UTF-8 Dear CCL subscribers,

I want to calculate the energy of a molecular structure.

1. What is the fastest tool to calculate the energy of a molecule ?
2. Please also suggest some open source or free tools for energy calculation.

--
Thanks & Regards

Prashant Singh Rana

--f46d0442827add138c04bf87d770-- From owner-chemistry@ccl.net Tue May 8 17:47:00 2012 From: "Jing Kong jkong,q-chem.com" To: CCL Subject: CCL: Workshop on Electronic Structure Calculations Preceding Fall ACS National Meeting at Philadelphia Message-Id: <-46870-120508173345-13966-dOYefeit416TNAAovaGh4Q^-^server.ccl.net> X-Original-From: "Jing Kong" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 8 May 2012 17:33:33 -0400 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong++q-chem.com] Dear Colleague, Q-Chem would like to invite you to a workshop in conjunction with the ACS National Meeting in Philadelphia in August this year. The workshop will be held on the campus of University of Pennsylvania on Saturday the 18th, the day before the ACS meeting.  The workshop will consist of seminars and hands-on tutorials.  You will also have a unique opportunity to meet our academic contributors since many of them are also coming to the ACS meeting and holding a gathering on the same day. All workshop participants will receive a free four-month license for unlimited use of Q-Chem 4.0.  Please bring your own laptop computers for the tutorials. The registration website is here: http://www.q-chem.com/qchem-website/wsphil_hh.html.  Please indicate the areas you would like the workshop to cover and the developers you would like to meet.  We will do our best to make arrangements accordingly.  The deadline for registration is July 18. We would also like to take this opportunity to remind you about another Q-Chem workshop in June this year in conjunction with the 44th Midwest Theoretical Chemistry Conference (MWTCC) in Madison, Wisconsin (http://www.q-chem.com/qchem-website/wsmtcc_hh.html). Q-Chem is a comprehensive ab initio package and the recent release of Q-Chem 4.0 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods: • 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. For a complete list of new features, please visit our website http://www.q-chem.com/index.htm. Happy Computing, Jing Kong, PhD CEO and Chief Scientist Q-Chem, Inc.