From chemistry-request-: at :-ccl.net Wed Jun 1 06:00:57 2005 Received: from irsun282.ifp.fr (ns1.ifp.fr [213.223.50.141]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j51A0pq6013989 for ; Wed, 1 Jun 2005 06:00:51 -0400 Received: from smtp.ifp.fr by irsun282.ifp.fr (V35.12) with ESMTP X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4927.1200 Received: from irnts70.ifp.fr ([156.118.220.36]) by irnts70 with Microsoft SMTPSVC(5.0.2195.6713); Wed, 1 Jun 2005 11:10:33 +0200 Received: From irsun165.ifp.fr ([156.118.22.211]) by irnts70.ifp.fr (WebShield SMTP v4.5 MR1a P0803.345); id 1117617019343; Wed, 1 Jun 2005 11:10:19 +0200 Received: from irnts21.ifp.fr (irnts21 [156.118.15.51]) by irsun165.ifp.fr (8.8.5/8.8.5) with ESMTP id LAA20752; Wed, 1 Jun 2005 11:09:51 +0200 (MET DST) Received: by irnts21.ifp.fr with Internet Mail Service (5.5.2657.72) id ; Wed, 1 Jun 2005 11:09:51 +0200 Message-ID: <3AA99E087354D61185E4002048403CFC0756A6A6|at|irnts23.ifp.fr> From: DE BRUIN Theodorus To: "'Christophe Biot'" , "'chemistry|at|ccl.net'" Subject: RE: X3LYP and G03 Date: Wed, 1 Jun 2005 11:09:44 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2657.72) Content-Type: text/plain; charset="iso-8859-1" X-OriginalArrivalTime: 01 Jun 2005 09:10:33.0781 (UTC) FILETIME=[C42DB650:01C56689] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j51A0vq6014001 Hi Christophe, I don't think that this is possible in G03. As far as I know, you cannot specify in Gaussian 03 the use of two functionals that describe the non-local exchange. X3LYP contains both B88 and PW91: 0.218 Ex (HF) + 0.782 Ex (Slater) + 0.542 Ex (B88) + 0.167 Ex (PW91) + 0.129 Ec (VWN) + 0.871 Ec (LYP). For your information, Jaguar (Schrvdinger Inc) has implemented this functinonal. Kind regards, Theo -------- Theodorus de Bruin Institut Frangais du Pitrole Direction Chimie et Physico-Chimie Appliquies Dipartement Thermodynamique et Modilisation Moliculaire 1 & 4 Avenue de bois Priau 92852 Rueil-Malmaison Cedex Tel: +33 (0)1.47.52.54.38 Fax: +33 (0)1.47.52.70.58 Seul celui qui ne cherche pas, est s{r de ne pas se tromper. A. Einstein > -----Message d'origine----- > De : Christophe Biot [mailto:cbiot|at|ulb.ac.be] > Envoyi : mardi 31 mai 2005 13:19 > # - at - # : chemistry|at|ccl.net > Objet : CCL:X3LYP and G03 > > > Dear CCL members, > > In order to study non covalent interactions, we would like to > use the newly defined hybrid functional named X3LYP. X3LYP is > the extended hybrid functional combined with Lee Yang Parr > correlation functional. > > Please could you tell us how to parameterised Gaussian 03 to do that? > > Regards. > > Christophe > > **************************************** > BIOT Christophe > ENSCL - Ecole Nationale Supirieure de Chimie de Lille > Citi Scientifique, Bbtiment C7 - BP 108 > 59652 Villeneuve d'Ascq Cedex > France > Phone: +33 (0)32043 4893 > fax: +33 (0)32043 6585 > **************************************** > > > > > > > > > > > -= 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 is mail bouncing from ccl.net domain due to spam > filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > __________________________ Ce message (et toutes ses pihces jointes iventuelles) est confidentiel et itabli ` l'intention exclusive de ses destinataires. Toute utilisation de ce message non conforme ` sa destination, toute diffusion ou toute publication, totale ou partielle, est interdite, sauf autorisation expresse. L'IFP dicline toute responsabiliti au titre de ce message. This message and any attachments (the message) are confidential and intended solely for the addressees. Any unauthorised use or dissemination is prohibited. IFP should not be liable for this message. Visitez notre site Web / Visit our web site : http://www.ifp.fr __________________________