From chemistry-request@ccl.net Mon Jun 13 07:23:08 2005 Received: from hermes.chem.ut.ee (hermes.chem.ut.ee [193.40.7.209]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5DBN4s6009000 for ; Mon, 13 Jun 2005 07:23:04 -0400 Received: (qmail 3893 invoked by uid 1006); 13 Jun 2005 11:22:25 -0000 Date: Mon, 13 Jun 2005 13:22:25 +0200 From: Tarmo Tamm To: chemistry (a) ccl.net Subject: Re: absorbance spectra or colored compound prediction Message-ID: <20050613112225.GJ25703 (a) chem.ut.ee> References: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 8bit In-Reply-To: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> User-Agent: Mutt/1.3.28i 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 Hi There are numerous examples of TDDFT producing unrealistic and unexpected results on various systems. The system itselt should be well studied both experimentally and theoretically before extracting deep information from TDDFT results. Molecular Physics, Vol. 103, No. 6, 2005, 1057. should provide one example of the analysis of TDDFT performance. Regards Tarmo 1057 1065 On Jun 13, Rey Puiggros Oscar wrote: > Hi Fred, > > depending on the size of your system my choice would be Time Dependent Density Functional Methods or ZINDO/S. The first one is quite accurate but it is more expensive, while ZINDO/S is semi-empirical and faster but with lower accuracy. > > Hope it helps, > > Oscar > > ________________________________ > > De: Computational Chemistry List en nombre de Fridiric Ooms > Enviado el: dom 12/06/2005 11:01 > Para: chemistry (a) ccl.net > Asunto: CCL:absorbance spectra or colored compound prediction > > > > Dear colleagues, > I am looking for a method to predict colored compounds or their absorbance spectra in UV-vis. > Thanks for your suggestions > Fred > > > > -= 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 > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST (a) ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > use the Web based form from CCL Home Page > > > > > > >