From owner-chemistry@ccl.net Thu Jun 28 11:45:00 2007 From: "Marcel Swart marcel.swart _ icrea.es" To: CCL Subject: CCL: Change in dipole moment from ground state to excited state Message-Id: <-34595-070628113206-4495-oFUubBI8b8HYIDholY4Ciw * server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Date: Thu, 28 Jun 2007 17:31:10 +0200 Mime-Version: 1.0 (Apple Message framework v752.3) Sent to CCL by: Marcel Swart [marcel.swart ~~ icrea.es] Dear Sue, what do you mean ? The difference in dipole moment between ground state and excited state, or the transition dipole moment ? Those are two different things, the latter should be given by standard TD-DFT, while for the former you need to do finite field calculations. How to obtain the dipole moment of the excited state can be found in the following paper: "Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory" F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.Snijders J. Chem. Phys. 115, 2001, 10014-10021 On Jun 28, 2007, at 4:03 PM, Sue L chsue2004{}yahoo.com wrote: > > Sent to CCL by: "Sue L" [chsue2004-x-yahoo.com] > Hi > > Does anyone know how to calculate a change in dipole moment for > transitions(ground state to excited state) in TDDFT calculation? > > Thank you very much! > > Sue > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > =================================== dr. Marcel Swart ICREA researcher at Institut de Química Computacional Universitat de Girona Campus Montilivi 17071 Girona Catalunya (Spain) fax +34-972-418356 e-mail marcel.swart[#]icrea.es marcel.swart[#]udg.edu web http://www.icrea.es/pag.asp?id=Marcel.Swart http://iqc.udg.edu/~marcel ===================================