From chemistry-request@ccl.net Wed May 12 03:01:57 2004 Received: from host20.lctn.uhp-nancy.fr (host20.lctn.uhp-nancy.fr [193.50.239.24]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4C81tkh010166 for ; Wed, 12 May 2004 03:01:56 -0500 Received: from ptxav (pt-xav.lctn.uhp-nancy.fr [193.50.239.125]) by host20.lctn.uhp-nancy.fr (AIX4.3/8.9.3/8.9.3) with SMTP id KAA25234; Wed, 12 May 2004 10:05:07 +0200 From: "Xavier ASSFELD" To: "Goedele Roos" , Subject: RE: calculating polarizabilities Date: Wed, 12 May 2004 10:01:47 +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) In-Reply-To: <200405111555.RAA26063-.at.-web1.ulb.ac.be> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Importance: Normal X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, certainly the dianion is a closed shell molecule with 1A1 symmetry, and the HOMO is degenerate n times. Hence in the anion, the subset of n orbitals corresponding to the dianion HOMOs are no longer degenerate due to the Hartree-Fock potential and thus the wavefunction does not have the right symmetry and so any properties computed with that wavefunction won't have the right symmetry neither. If this is the case, use a CAS wavefunction or non-integer occupation numbers. Hope this helps. Yours ...Xav Pr. Xavier Assfeld Xavier.Assfeld-.at.-lctn.uhp-nancy.fr Laboratoire de Chimie thiorique (T) 33 3 83 68 43 82 Universiti Henri Poincari (F) 33 3 83 68 43 71 F-54506 Nancy B.P. 239 http://www.lctn.uhp-nancy.fr X> -----Message d'origine----- X> De : Computational Chemistry List [mailto:chemistry-request-.at.-ccl.net]De X> la part de Goedele Roos X> Envoyi : mar. 11 mai 2004 17:56 X> @ : chemistry-.at.-ccl.net X> Objet : CCL:calculating polarizabilities X> X> X> Dear all, X> Calculating the polarizability for a perfect tetrahedral X> dianion, gives for the three diagonal elements of the X> polarizability tensor: (XX)=(YY)=(ZZ). X> But, when I calculate the polarizability of the mono-anion (of X> the same system) on the optimized geometry of the dianion (thus X> on the perfect tetrahedral geometry), the polarizabilitytensor X> gives (XX)=(YY), but the (ZZ) component is different. X> Has anyone also had this problems? X> What can I do to solve this? X> Can anyone give me some advise? X> Thanks in advance for your help, X> Sincerely Yours, X> Goedele Roos X> X> Drs. Goedele Roos X> Dienst Algemene Chemie (ALGC) X> Vrije Universiteit Brussel (VUB) X> Pleinlaan 2 X> B-1050 Brussels X> Tel: 0032-2-629 35 16 X> Fax: 0032-2-629 33 17 X> 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-.at.-ccl.net X> X> Send your subscription/unsubscription requests to: X> CHEMISTRY-REQUEST-.at.-ccl.net X> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs X> X> If your mail is bouncing from CCL.NET domain send it to the maintainer: X> Jan Labanowski, jlabanow-.at.-nd.edu (read about it on CCL Home Page) X> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ X> X> X> X> X>