From chemistry-request "-at-" ccl.net Wed May 28 18:52:40 2003 Received: from suncom.rz.hu-berlin.de (suncom.rz.hu-berlin.de [141.20.1.31]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4SMqdgC020851 for ; Wed, 28 May 2003 18:52:40 -0400 Received: from impact1.chemie.hu-berlin.de (impact1.chemie.hu-berlin.de [141.20.72.25]) by suncom.rz.hu-berlin.de (8.9.3/8.9.3) with ESMTP id AAA14578 for ; Thu, 29 May 2003 00:52:35 +0200 (MET DST) Received: (from ah[ AT ]localhost) by impact1.chemie.hu-berlin.de (SGI-8.9.3/8.9.3) id AAA26152 for chemistry(at)ccl.net; Thu, 29 May 2003 00:52:34 +0200 (MESZ) Date: Thu, 29 May 2003 00:52:34 +0200 From: "Dr. Alexander Hofmann" To: ccl Subject: Re: CCL:Eigenvalues of hessian Message-ID: <20030529005234.A419506(at)chemie.hu-berlin.de> Reply-To: ah(at)chemie.hu-berlin.de References: <1054131647.16827.13.camel ^at^ charly> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: ; from prsjjr(at)bath.ac.uk on Wed, May 28, 2003 at 04:37:04PM +0100 Hi Daniel, you normally get 3N eigenvalues. 3 are translations and 3 for rotation of the molecule. In solids, it becomes a little more difficult. Please check your modes for these movements. Hth Alex > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request(at)ccl.net]On > Behalf Of Daniel R. Rohr > Sent: 28 May 2003 15:21 > To: ccl > Subject: CCL:Eigenvalues of hessian > > > Hi CCLers > > Does anybody of you know, why there are more than 3N-6 nonzero > eigenvalues of the hessian? I am especially interested in the question, > whether this error is due to the errors made by differentiation or > whether they are due to an error within the method itself. I usually get > only 3 zero eigenvalues. No matter if the hessian is calculated on a > stationary point or not. > > Thanks for your help > > Daniel Rohr > > -- > ----------------------------------------------------------------------- > Daniel Rohr Fachbereich Chemie der > Philipps-Universitdt > Tel.: +49-6421-28-25686 Hans-Meerwein-Stra_e > Fax.: +49-6421-28-25566 D-35043 Marburg > eMail: rohrd(at)stud-mailer.uni-marburg.de Germany > ----------------------------------------------------------------------- > > > > > > > > > > > > > > > > -= This is automatically added to each message by 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > -- Dr. Alexander Hofmann Humboldt-Universitaet zu Berlin Institut fuer Chemie Arbeitsgruppe Quantenchemie Post: Unter den Linden 6 10099 Berlin Visitors: Brook-Taylor-Strasse 2 12489 Berlin ah(at)chemie.hu-berlin.de Tel.: +49-30-2093-7138 Fax.: +49-30-2093-7136 http://www.chemie.hu-berlin.de/ag_sauer/index.html PGP-Key: wwwkeys.de.pgp.net ID: D9D62D35