From chemistry-request@ccl.net Mon May 30 09:05:57 2005 Received: from oceanite.ens-lyon.fr (oceanite.ens-lyon.fr [140.77.1.22]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4UD5vVa005920 for ; Mon, 30 May 2005 09:05:57 -0400 Received: from localhost (oceanite.ens-lyon.fr [127.0.0.1]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 56AF63200BE for ; Mon, 30 May 2005 14:15:13 +0200 (CEST) Received: from oceanite.ens-lyon.fr ([127.0.0.1]) by localhost (oceanite [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 18195-08 for ; Mon, 30 May 2005 14:15:13 +0200 (CEST) Received: from [140.77.2.67] (mambo.ens-lyon.fr [140.77.2.67]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 226C432009F for ; Mon, 30 May 2005 14:15:13 +0200 (CEST) Message-ID: <429B03D1.3050206~at~ens-lyon.fr> Date: Mon, 30 May 2005 14:15:13 +0200 From: Paul Fleurat-Lessard Reply-To: Paul.Fleurat-Lessard~at~ens-lyon.fr User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7.7) Gecko/20050414 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: chemistry~at~ccl.net Subject: Energy decomposition with G03 Content-Type: text/plain; charset=ISO-8859-1; format=flowed X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at ens-lyon.fr Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j4UD5vVa005924 Dear CCLers, I am using Gaussian03 to analyse a molecule consisting of two fragments linked by a weak bond (kind of H-bond). I would like to analyse the energetical origin of this bond with some kind of energy decomposition scheme. i thought that the Morokuma scheme was available in G03 but I cannot find the right keyword, can you help me ? Do you know some other tools that can provide such an analysis ? On the same topic, I would also like to analyse this complexe using a fragment approach (because in some cases, the two fragment are in fact part of a larger molecule that adopts a cyclic geometry). I was using such a tool within the exthuc program (FMO option), and I know that there is something similar in ADF... but I cannot find anything in G03... do you know a tool for this ? Thanks in advance, Paul. -- Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard~at~ens-lyon.fr Laboratoire de Chimie Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allie d'Italie Fax: + 33 (0)4 72 72 88 60 69364 Lyon Cedex 07 Si vous ne pouvez expliquer un concept ` un enfant de six ans, c'est que vous ne le comprenez pas complhtement. Albert Einstein