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) **************************************************************** From chemistry-request@server.ccl.net Sat Mar 25 09:09:18 2000 Received: from unn.ac.ru (ns.unn.ac.ru [193.233.136.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA12897 for ; Sat, 25 Mar 2000 09:09:15 -0500 Received: from mech.unn.runnet.ru (mech.unn.runnet.ru [194.190.228.114] (may be forged)) by unn.ac.ru (8.9.3/8.9.3) with ESMTP id RAA55663 for ; Sat, 25 Mar 2000 17:09:57 +0300 (MSK) (envelope-from sasha@ichem.unn.runnet.ru) Received: from ichem.unn.runnet.ru (ichem.unn.runnet.ru [194.190.228.201]) by mech.unn.runnet.ru (8.9.3/8.9.3) with SMTP id RAA09285 for ; Sat, 25 Mar 2000 17:08:05 +0300 (MSK) Received: from quark [194.190.228.203] by ichem.unn.runnet.ru [194.190.228.201] with SMTP (MDaemon.v2.7.SP5.R) for ; Sat, 25 Mar 2000 17:07:09 +0300 Message-ID: <008c01bf9664$775ec9e0$cbe4bec2@unn.runnet.ru> From: "Alexander Shchepalov" To: "CCL" Subject: NDDO for d-elements Date: Sat, 25 Mar 2000 17:14:24 +0300 Dear CCL's, I'm looking for semi-empirical software for calculations molecules with d-elements in NDDO aproximation. Alexander Shchepalov University of Nizhnii Novgorod, Russia