From chemistry-request@server.ccl.net Sat Mar 25 02:27:54 2000 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA10529 for ; Sat, 25 Mar 2000 02:27:53 -0500 Received: from pcdavid ([129.194.49.167]) by sc2a.unige.ch (PMDF V5.2-32 #37940) with SMTP id <01JNFZ3KT6LU003CK8@sc2a.unige.ch> for chemistry@ccl.net; Sat, 25 Mar 2000 08:27:45 MET-DST Date: Sat, 25 Mar 2000 08:26:59 +0100 From: David De Vito Subject: Looking for dipole moments in aqueous solution To: chemistry@ccl.net Message-id: <00db01bf962b$82b4a460$a731c281@unige.ch> Organization: Quantum Chemical Labs MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 X-Mailer: Microsoft Outlook Express 5.00.2919.6600 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-priority: Normal Good morning, I'm looking for experimental dipole moments for small molecules in aqueous solution, in order to compare the PCM method between, Gamess and Gaussian. Indeed, I have found that these two programs don't give the same dipole moments, even if energies and cavity volumes are identical. Thanks for your suggestions or informations. Best regards to everybody. **************************************************************** D. De Vito Department of Physical Chemistry Group of Prof. Weber (Computational Chemistry) University of Geneva Office 106 - Sciences II 30, Quai Ernest-Ansermet 1211 Geneva 4 / Switzerland +4122 / 702.65.35 (Office) +4122 / 328.92.16 (Home) +4176 / 532.47.40 (Mobile) http://lcta.unige.ch/~devito (Personal Page) http://www.unige.ch/sciences/chimie (Web Master) ****************************************************************