From chemistry-request@ccl.net Sun May 8 06:16:43 2005 Received: from web26805.mail.ukl.yahoo.com (web26805.mail.ukl.yahoo.com [217.146.176.81]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j48AGc8H015730 for ; Sun, 8 May 2005 06:16:39 -0400 Received: (qmail 97484 invoked by uid 60001); 8 May 2005 10:16:37 -0000 Message-ID: <20050508101637.97482.qmail *o* web26805.mail.ukl.yahoo.com> Received: from [213.140.56.83] by web26805.mail.ukl.yahoo.com via HTTP; Sun, 08 May 2005 12:16:37 CEST Date: Sun, 8 May 2005 12:16:37 +0200 (CEST) From: may abdelghani Subject: Re: CCL:Quantum Biochemistry activities and meetings To: ccl In-Reply-To: <5.0.2.1.0.20050506145855.00abce50 *o* mail.tiscalinet.ch> MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 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 dear CCL's if we change the frozen core electron for a given atom in the input files to optimize a given geometry ander DFT calculation, will this affect the resultat. best regards __________________________________________________________________ Dicouvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! Criez votre Yahoo! Mail sur http://fr.mail.yahoo.com/