From owner-chemistry@ccl.net Fri Jul 25 10:18:00 2008 From: "Anastassia Alexandrova anastassia.alexandrova###yale.edu" To: CCL Subject: CCL: calculation of the charge transfer complexes Message-Id: <-37417-080725085200-5862-bpIXV2T4DnZqxEt+U50tGw,,server.ccl.net> X-Original-From: Anastassia Alexandrova Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format="flowed" Date: Fri, 25 Jul 2008 08:10:19 -0400 MIME-Version: 1.0 Sent to CCL by: Anastassia Alexandrova [anastassia.alexandrova]*[yale.edu] Anatolii, greetings! Ironically, I am also working on charge-transfer excited states right now. One thing I know for sure (though you probably know it too) is that DFT is bad for such problems. The more correlation - the better, obviously; however, if the system is large, constrained DFT may be the best choice. C-DFT is implemented in NWChem by Troy van Voorhis. Best, Anastassia --------------------------------------- Anastassia Alexandrova, Ph.D. Yale University Department of Chemistry 225 Prospect Street New Haven, CT 06520-8107 Phone: 203-432-6288 Fax: 203-432-6068 anastassia.alexandrova#yale.edu http://zarbi.chem.yale.edu/~anastassia/ --------------------------------------- Go one more mile... Quoting "Anatoli Korkin a_korkin*o*yahoo.com" : > > Sent to CCL by: "Anatoli Korkin" [a_korkin||yahoo.com] > Dear CCLers, > > I would appreciate your advice on selection of the method for > calculation of the charge transfer complexes in excited states. I'd > like to compute the chemically bound D-A systems with internal charge > transfer. Obviously if the LUMO of A(cceptor) is lower the one of > D(onor) than D*-A would have a higher energy than D(+)-A(-) and the > lowest triplet state should have one electron transfered from HOMO of > D to the LUMO of A. I am sure this is an old problem and someone has > discussed the technique for getting accurate calculations of such > systems. > > Your advice/references will be highly appreciates. > > Thanks a lot in advance! > > Anatoli Korkin> >