From chemistry-request@ccl.net Sat Jun 7 00:45:21 2003 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h574jJUQ019242 for ; Sat, 7 Jun 2003 00:45:20 -0400 Received: from localhost (lhhu@localhost) by yangtze.hku.hk (8.11.6/8.9.3) with ESMTP id h574tYl12703 for ; Sat, 7 Jun 2003 12:55:34 +0800 Date: Sat, 7 Jun 2003 12:55:34 +0800 (HKT) From: Hu LiHong To: chemistry_at_ccl.net Subject: On basis sets for calculating thermochemistry properties Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I am calculating thermochemistry properties by Gaussian DFT method. Can anyone give me some suggestions on basis sets for the calculation? Which is the minimum basis set I can use in this calculation is reasonable? With small basis sets (sto-3g, 3-21g), which one can get better results for thermochemistry properties by Gaussian DFT method? Thanks to you all, Holly From chemistry-request@ccl.net Sat Jun 7 16:41:15 2003 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h57KfDkr004310 for >ccl.net>; Sat, 7 Jun 2003 16:41:15 -0400 Received: from NelsonsPC (cbl-233-3.wb.bl.ufmg.br [150.164.233.3]) by dedalus.lcc.ufmg.br (8.12.8p1/8.12.8) with SMTP id h57KTreu063430; Sat, 7 Jun 2003 17:29:53 -0300 Date: Sat, 7 Jun 2003 17:29:53 -0300 Message-Id: <200306072029.h57KTreu063430<>dedalus.lcc.ufmg.br> From: han_waterbeemd<>apubh.org.br Subject: QSAR - Modern Biopharmaceutics v6 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----------UH3K0NKI4XTL4Y" ------------UH3K0NKI4XTL4Y Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit NB: Unless you reset the To: line, your reply goes to the entire list --- Modern Biopharmaceutics version 6 is a software for learning/training the basic of biopharmaceutics and pharmacokinetics. Great for students and young research scientists in pharma and biotech. Developed by Gordon Amidon (Univ Michigan) and Marival Bermejo (Univ Valencia, Spain) Try http://www.tsrlinc.com and go to the trial version in English or Spanish. Han Dr. Han van de Waterbeemd Pfizer Global Research and Development Pharmacokinetics, Dynamics and Metabolism (PDM) Director & Head of Drug Metabolism Technologies IPC 351, 500/1.255 Sandwich, Kent CT13 9NJ, UK Tel. +44-1304-646179 Fax +44-1304-656433 han_waterbeemd<>sandwich.pfizer.com LEGAL NOTICE Unless expressly stated otherwise, this message is confidential and may be privileged. It is intended for the addressee(s) only. Access to this e-mail by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this e-mail or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you are not an addressee, please inform the sender immediately. Pfizer Limited is registered in England under No. 526209 with its registered office at Ramsgate Road, Sandwich, Kent CT13 9NJ _______________________________________________ qsar_society mailing list qsar_society<>accelrys.com http://ftp2.accelrys.com/mailman/listinfo/qsar_society ------------UH3K0NKI4XTL4Y--