From chemistry-request@ccl.net Wed Apr 21 10:39:32 2004 Received: from up.univ-mrs.fr (mailup.univ-mrs.fr [147.94.113.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LFdVuR019610 for ; Wed, 21 Apr 2004 10:39:31 -0500 Received: from localhost (localhost [127.0.0.1]) by up.univ-mrs.fr (Postfix) with ESMTP id CAB6915E50E for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Received: from up.univ-mrs.fr ([127.0.0.1]) by localhost (mailup.univ-mrs.fr [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 508801-10 for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Received: from up.univ-mrs.fr (unknown [147.94.185.160]) by up.univ-mrs.fr (Postfix) with ESMTP id 687C0123DCA for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Message-ID: <408695EC.9000209!at!up.univ-mrs.fr> Date: Wed, 21 Apr 2004 17:40:28 +0200 From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Organization: LCTMM User-Agent: Mozilla/5.0 (X11; U; Linux i686; fr-FR; rv:1.6) Gecko/20040113 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: chemistry!at!ccl.net Subject: G03: spin contamination Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at up.univ-mrs.fr X-Spam-Status: No, hits=2.0 required=7.5 tests=NO_RDNS,NO_RDNS2,RM_ft_Iso8859 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I cannot remind the exact meaning of (S**2,0) and (S**2,1) after a correlated unrestricted calculation. Is the first one relative to the HF density while the second one is relative to the "correlated" one ? I'm sure this question was already posted but it seems the CCL archives are not reachable at this time. By the way, another little question: what is the meaning of an S**2 value slightly less than the correct spin-state value, e.g. 0.74995 for a doublet ? Is it only numerical noise ? Thanks. Nicolas -- Dr. Nicolas Ferri Laboratoire de Chimie Thiorique et de Modilisation Moliculaire UMR 6517 - CNRS Universiti de Provence Case 521 - Faculti de Saint-Jirtme Av. Esc. Normandie Niemen 13397 MARSEILLE Cedex 20 (FRANCE) Tel : (+33)4.91.28.27.33 Fax : (+33)4.91.28.87.58