From chemistry-request@ccl.net Wed Nov 26 11:28:53 2003 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAQGSMNL005001 for ; Wed, 26 Nov 2003 11:28:22 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HOY000S9WFCSZ*at*mailserver.unimi.it> for chemistry*at*ccl.net; Wed, 26 Nov 2003 17:28:24 +0100 (MET) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0HOY00KMEWF88Z*at*smtp.unimi.it> for chemistry*at*ccl.net; Wed, 26 Nov 2003 17:28:20 +0100 (MET) Received: by heisenberg.chimica.unimi.it (Postfix, from userid 500) id 261F514786; Wed, 26 Nov 2003 17:41:12 +0100 (CET) Received: from localhost (localhost [127.0.0.1]) by heisenberg.chimica.unimi.it (Postfix) with ESMTP id 187AC113EE; Wed, 26 Nov 2003 17:41:12 +0100 (CET) Date: Wed, 26 Nov 2003 17:41:10 +0100 (CET) From: Alessandro Contini Subject: Re: CCL:Geometry optimization with BSSE correction In-reply-to: <200311260759.IAA18772*at*web1.ulb.ac.be> To: Giju Kalathingal Cc: chemistry*at*ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=ISO-8859-1 References: <200311260759.IAA18772*at*web1.ulb.ac.be> X-Spam-Status: No, hits=-2.5 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id hAQGSsNL005054 Hi, the program GAMESS, available free of charge at http://www.msg.ameslab.gov/GAMESS/GAMESS.html is able to calculate the BSSE correction through the routine SCF-MI (see ref E. Gianinetti et al. J. Quantum Chem, 60, 157 (1996)). Althoug the SCFMI is limited to two monomers at the RHF level. Alessandro Contini On Wed, 26 Nov 2003, Giju Kalathingal wrote: > Dear CCL-all, > > Could you please give me info if there is some software available > for geometry optimization with BSSE correction? > > Thanks. > Giju Kalathingal > > Department of General Chemistry (ALGC) > Vrije Universiteit Brussel > Pleinlaan 2, 1050 Brussels, Belgium. > Tel.:++32-2-629-3315 Fax: ++32-2-629-3317 > E-mail: Giju.Kalathingal*at*vub.ac.be > > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY*at*ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST*at*ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl*at*ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini*at*unimi.it