From chemistry-request@server.ccl.net Tue Jul 9 22:22:35 2002 Received: from hotmail.com ([64.4.21.149]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6A2MZp03319 for ; Tue, 9 Jul 2002 22:22:35 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 9 Jul 2002 19:22:29 -0700 Received: from 203.197.85.118 by lw14fd.law14.hotmail.msn.com with HTTP; Wed, 10 Jul 2002 02:22:28 GMT X-Originating-IP: [203.197.85.118] From: "S. R. Gadre" To: CHEMISTRY@server.ccl.net Cc: gadre@chem.unipune.ernet.in Subject: Ab initio quality electron densities and electrostatic potentials Date: Wed, 10 Jul 2002 02:22:28 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 10 Jul 2002 02:22:29.0252 (UTC) FILETIME=[A3A15440:01C227B8] Dear Colleagues : This is update of a mail sent about 6 months' ago. WE have developed a program for geeting ab initio quality molecular electron densities, MED (typical error at any point being less than 0.5 per cent) and electrostatic potentials, MESP (typical error at any point being less than 1.5 per cent). The program has been tested for molecules containing about 1000 atoms. The MESP thus generated could be used for studying weak intermolecular interactions with small molecules. Anyone interested in applying it to a chemical/biological problem? ............Shridhar Gadre _________________________________________________________________ Send and receive Hotmail on your mobile device: http://mobile.msn.com