From owner-chemistry@ccl.net Thu May 22 06:45:00 2008 From: "Ahmad irfan irfaahmad[#]gmail.com" To: CCL Subject: CCL:G: best function and basis set for Sn, Ti and V Message-Id: <-37012-080522064205-29483-+cTVjn++Y9EWoRNvyJjFpw a server.ccl.net> X-Original-From: "Ahmad irfan" Date: Thu, 22 May 2008 06:42:01 -0400 Sent to CCL by: "Ahmad irfan" [irfaahmad~~gmail.com] Dear users I am working on the molecules having Sn, Ti, V atoms along with C,N,O,Cl,H I want to optimiz the molecules, by trying diffrerent functions as PBE0,b3lyp with DZVP,3-21G and STO-3G basis sets, i couldnot get reliable geometries. can sombody tell me which basis set and fuction will be suitable by using gaussian. I also want accurarte energies. best wisher Dr. irfan ahmad nenu, china From owner-chemistry@ccl.net Thu May 22 08:38:01 2008 From: "Pascal Boulet pascal.boulet.:.univ-provence.fr" To: CCL Subject: CCL:G: best function and basis set for Sn, Ti and V Message-Id: <-37013-080522082438-31450-zk9/zljzZKd9C+XUq/XRUA-,-server.ccl.net> X-Original-From: Pascal Boulet Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 22 May 2008 13:56:11 +0200 MIME-Version: 1.0 Sent to CCL by: Pascal Boulet [pascal.boulet(-)univ-provence.fr] Hello Ahmad, I would try effective core potentials (ECPs), at least for metals. They are available in Gaussian. For additional information, you can visit this website: https://bse.pnl.gov/bse/portal hope this help Pascal Ahmad irfan irfaahmad[#]gmail.com wrote: > Sent to CCL by: "Ahmad irfan" [irfaahmad~~gmail.com] > Dear users > I am working on the molecules having Sn, Ti, V atoms along with C,N,O,Cl,H > I want to optimiz the molecules, by trying diffrerent functions as PBE0,b3lyp with DZVP,3-21G and STO-3G basis sets, i couldnot get reliable geometries. can sombody tell me which basis set and fuction will be suitable by using gaussian. I also want accurarte energies. > > best wisher > > Dr. irfan ahmad > nenu, china> > > -- Dr. Pascal Boulet, Computational Chemist University of Provence Laboratoire Chimie Provence, UMR6264 Centre Saint-Jerome, case MADIREL F-13397 MARSEILLE Cedex 20, France Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11 courriel: pascal.boulet=univ-provence.fr http://www.lc-provence.fr http://allos.up.univ-mrs.fr/boulet From owner-chemistry@ccl.net Thu May 22 09:12:01 2008 From: "Jose Ceron jpceron-#-um.es" To: CCL Subject: CCL:G: excited-state lifetime Message-Id: <-37014-080522083905-475-NRYsRkm/Ng46QJeBdKGX1w : server.ccl.net> X-Original-From: "Jose Ceron" Date: Thu, 22 May 2008 08:39:02 -0400 Sent to CCL by: "Jose Ceron" [jpceron-$-um.es] Dear all, I would like to ask you about lifetimes. Is there any way to calculate the excitate states lifetime with Gaussian through Einstein coefficient? Thank you very much. Regards, Jose P. Ceron From owner-chemistry@ccl.net Thu May 22 14:58:00 2008 From: "Michael Shokhen shokhen-x-mail.biu.ac.il" To: CCL Subject: CCL: Software for molrcular datanank creation Message-Id: <-37015-080522145158-1465-3w4cZmIhVF5B+uY+2WxrbA[*]server.ccl.net> X-Original-From: "Michael Shokhen" Date: Thu, 22 May 2008 14:51:53 -0400 Sent to CCL by: "Michael Shokhen" [shokhen|,|mail.biu.ac.il] Dear Colleagues, I want to collect information (molecular structure, biding affinity)about inhibitors from literature and molecular databanks. My purpose is to organize the collected data as input files for the following molecular modeling and drug design. In other words I am looking for MS Windows platform software tool for creation of my own molecular databank that can read/write SD,SDF, XLS files format and then represent these data as a table in MS Excel manner, where every field including molecular structures will be active for editing. I would appreciate if somebody can recommend me a relevant software. Please dont mention the Accelrys Accord for Excel ! Thank you, Michael