From chemistry-request-!at!-ccl.net Tue May 31 04:48:57 2005 Received: from poincare.ciril.fr (persmail.uhp-nancy.fr [194.214.217.19]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4V8mqkV005256 for ; Tue, 31 May 2005 04:48:53 -0400 Received: from ptxavier (pt-xav.lctn.uhp-nancy.fr [193.50.239.125]) by poincare.ciril.fr (8.13.4/8.13.4/Guy-30-12-2004) with SMTP id j4V7xiL0006582; Tue, 31 May 2005 09:59:45 +0200 (METDST) From: "Xavier ASSFELD" To: "Paul Fleurat-Lessard" , Subject: RE: Energy decomposition with G03 Date: Tue, 31 May 2005 09:59:44 +0200 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 In-Reply-To: <429B03D1.3050206 |a| ens-lyon.fr> Importance: Normal X-Spam-Score: 0 () X-Scanned-By: poincare.ciril.fr on 194.214.217.19 X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear Paul, have you ever heard about CECA from Pr. Mayer? Have a look at this URL: http://occam.chemres.hu you'll easily find and install the program APOST which enables you to run a "Chemical Energy Component Analysis". Yours. ...Xav Pr. Xavier Assfeld Xavier.Assfeld |a| cbt.uhp-nancy.fr Chimie et Biochimie thioriques T: (33) 3 83 68 43 82 Faculti des Sciences F: (33) 3 83 68 43 71 54506 Vandoeuvre, France http://www.lctn.uhp-nancy.fr X> -----Message d'origine----- X> De : Computational Chemistry List [mailto:chemistry-request |a| ccl.net]De X> la part de Paul Fleurat-Lessard X> Envoyi : lundi 30 mai 2005 14:15 X> -x- at -x- : chemistry |a| ccl.net X> Objet : CCL:Energy decomposition with G03 X> X> X> Dear CCLers, X> X> I am using Gaussian03 to analyse a molecule consisting of two fragments X> linked by a weak bond (kind of H-bond). I would like to analyse the X> energetical origin of this bond with some kind of energy decomposition X> scheme. i thought that the Morokuma scheme was available in G03 but I X> cannot find the right keyword, can you help me ? X> Do you know some other tools that can provide such an analysis ? X> X> On the same topic, I would also like to analyse this complexe using a X> fragment approach (because in some cases, the two fragment are in fact X> part of a larger molecule that adopts a cyclic geometry). I was using X> such a tool within the exthuc program (FMO option), and I know that X> there is something similar in ADF... but I cannot find anything in X> G03... do you know a tool for this ? X> X> Thanks in advance, X> Paul. X> X> -- X> Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard |a| ens-lyon.fr X> Laboratoire de Chimie X> Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54 X> 46, Allie d'Italie Fax: + 33 (0)4 72 72 88 60 X> 69364 Lyon Cedex 07 X> X> Si vous ne pouvez expliquer un concept ` un enfant de six ans, X> c'est que vous ne le comprenez pas complhtement. X> Albert Einstein X> X> X> X> X> -= This is automatically added to each message by the mailing script =- X> To send e-mail to subscribers of CCL put the string CCL: on your X> Subject: line X> and send your message to: CHEMISTRY |a| ccl.net X> X> Send your subscription/unsubscription requests to: X> CHEMISTRY-REQUEST |a| ccl.net X> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs X> X> If your is mail bouncing from ccl.net domain due to spam filters, please X> use the Web based form from CCL Home Page X> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ X> X> X> X> X>