From chemistry-request@ccl.net Mon Apr 25 07:50:20 2005 Received: from distrib3.mail.u-psud.fr (distrib3.mail.u-psud.fr [129.175.34.155]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3PBoBrH025623 for ; Mon, 25 Apr 2005 07:50:12 -0400 Received: from intfiltre3.mail.u-psud.fr (intfiltre3.mail.u-psud.fr [129.175.34.151]) by distrib3.mail.u-psud.fr (8.12.10/8.12.0.Beta10) with ESMTP id j3P8V4mP016487 for ; Mon, 25 Apr 2005 10:31:04 +0200 Received: from post1.mail.u-psud.fr (post1.mail.u-psud.fr [129.175.34.87]) by intfiltre3.mail.u-psud.fr (8.12.10/8.12.0.Beta10) with ESMTP id j3P8SkaC014216 for ; Mon, 25 Apr 2005 10:30:50 +0200 Received: from ext.lcp.u-psud.fr (ext.lcp.u-psud.fr [129.175.100.5]) by post1.mail.u-psud.fr (8.12.10/8.12.0.Beta10) with ESMTP id j3P8Qnhx032523 for ; Mon, 25 Apr 2005 10:26:53 +0200 Received: from lcp.u-psud.fr (pc7.lcp.u-psud.fr [129.175.101.37]) by ext.lcp.u-psud.fr (8.13.1/8.13.1) with ESMTP id j3P8QpwB012673 for ; Mon, 25 Apr 2005 10:26:52 +0200 Message-ID: <426CA9CB.6080404 %x% lcp.u-psud.fr> Date: Mon, 25 Apr 2005 10:26:51 +0200 From: Pierre Archirel User-Agent: Mozilla/5.0 (X11; U; Linux i686; fr; rv:1.4.1) Gecko/20031114 X-Accept-Language: fr, en MIME-Version: 1.0 To: CHEMISTRY %x% ccl.net Subject: CCL: PCM optimisation with G03 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Scanned: by amavis X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear collegue, The B version of Gaussian 03 has a bug in the energy gradients of the PCM method, if core pseudo potentials are used, with d components and higher. This bug is fixed in the C version. This implies that the B version cannot optimise geometries of molecules in solution, if they contain heavy metals and if you absolutely need a core pseudo for them. Is it your case? Bes wishes, PA. __________________________________________________________ Pierre Archirel Groupe de Chimie Thiorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel %x% lcp.u-psud.fr __________________________________________________________