From chemistry-request@server.ccl.net Sun Feb 23 05:16:48 2003 Received: from netra.ksu.edu.sa ([212.138.39.67]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1NAGSa10710 for ; Sun, 23 Feb 2003 05:16:29 -0500 Received: from sun1.ksu.edu.sa (sun1.ksu.edu.sa [212.138.39.3]) by netra.ksu.edu.sa (8.9.0/8.9.0) with ESMTP id NAA01487 for ; Sun, 23 Feb 2003 13:44:39 -1700 (Mideast/Riyadh) Received: from localhost (azhary@localhost) by sun1.ksu.edu.sa (8.9.0/8.7.3) with SMTP id NAA26102 for ; Sun, 23 Feb 2003 13:07:53 -0300 (GMT) Date: Sun, 23 Feb 2003 13:07:53 -0300 (GMT) From: "Adel Abbas Ali Elazhary Sci. College" X-Sender: azhary@sun1 To: chemistry@ccl.net Subject: Drug design and QSAR books Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear ccl folks: I would gratly appreciate it if someone would recommend a book or books about drug design and QSAR to read for someone who does not know much about. Best regards, Adel El-Azhary From chemistry-request@server.ccl.net Sun Feb 23 10:28:20 2003 Received: from web13205.mail.yahoo.com ([216.136.174.190]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1NFSJa14655 for ; Sun, 23 Feb 2003 10:28:19 -0500 Message-ID: <20030223152819.21979.qmail@web13205.mail.yahoo.com> Received: from [195.87.114.19] by web13205.mail.yahoo.com via HTTP; Sun, 23 Feb 2003 07:28:19 PST Date: Sun, 23 Feb 2003 07:28:19 -0800 (PST) From: Dennis Ryan Subject: Free energy - electronic energy To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-978459448-1046014099=:21699" --0-978459448-1046014099=:21699 Content-Type: text/plain; charset=us-ascii Hello, Is it possible to compare free energies instead of electronic energies for a rxn path (not necessarily in solvent) that is calculated by semi-empirical methods? that is when it is not possible to obtain info by el.en? thanks ! kind regards Dennis --------------------------------- Do you Yahoo!? Yahoo! Tax Center - forms, calculators, tips, and more --0-978459448-1046014099=:21699 Content-Type: text/html; charset=us-ascii

Hello,

Is it possible to compare free energies instead of electronic energies for a rxn path (not necessarily in solvent) that is calculated by semi-empirical methods? that is when it is not possible to obtain info by el.en?

thanks !

kind regards

Dennis


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Yahoo! Tax Center - forms, calculators, tips, and more --0-978459448-1046014099=:21699-- From chemistry-request@server.ccl.net Sun Feb 23 09:34:36 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1NEYXa13896 for ; Sun, 23 Feb 2003 09:34:34 -0500 Received: from fuyao ([202.38.82.238]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id WAA30908 for ; Sun, 23 Feb 2003 22:32:51 +0800 Message-ID: <003c01c2db48$6cd4d150$1600a8c0@fuyao> From: "fuyao" To: Subject: lanl2dz+p basis set of Ni,Cu,and Pd Date: Sun, 23 Feb 2003 22:32:38 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id h1NEYaa13897 Hi,every CClers, We want to perform some single-point calculations on the lanl2dz optimized structure containing transition metal elements.But now we meet some problem in writing the basis sets higher than the standard lanl2dz.Who can tell me how to write the gaussian98 input files for the lanl2dz+p basis set of Ni,Cu,and Pd? Thank you very much in advance. ******************************************* Dr.Yao Fu Department of Chemistry University of Science & Technology of China Hefei, Anhui 230026P. R. China Tel:86-551-3640051(House) 86-551-3606640(Office) Mobile:86-13855190155 Fax:86-551-3606689 E-mail: fuyao@mail.ustc.edu.cn or pandafuyao@hotmail.com *******************************************