From owner-chemistry -x- at -x- ccl.net Mon May 29 12:32:00 2006 From: "Luca Bertini luca.bertini[A]istm.cnr.it" To: CCL Subject: CCL: tddft for metal complexes Message-Id: <-31857-060529113821-13818-GK4I6qI88Tzaqh6Caabf/A],[server.ccl.net> X-Original-From: "Luca Bertini" Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 29 May 2006 17:38:11 +0200 MIME-Version: 1.0 Sent to CCL by: "Luca Bertini" [luca.bertini(!)istm.cnr.it] Hi Tommy, As far as I know, there is not a safe recipe for excitation energies, as for the computation of the ground state properties. In the recent literature you can find some paper about this issue. The most recent one (I guess...) is J. Chem. Theory Comput. 1, 953-962 (2005). Check it out! In any case, I would always recommend to computed excitation energies with different DFT funtionals, in order to understand which is the best one for your systems. Best, Luca B. ---------- Original Message ----------- > From: "Tommy Ohyun Kwon ohyun.kwon===chemistry.gatech.edu" To: "Bertini, Luca " Sent: Mon, 29 May 2006 11:25:56 -0400 Subject: CCL: tddft for metal complexes > Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon.^.chemistry.gatech.edu] > > Dear CCLers; > I would like to know which densify functional gives good excitation energies > of transition metal complexes, especially Pt complexes. > Any advice and reference would be greatly appreciated. > Have a good weekend! > > Best wishes, > > Tommy > > -- > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon^-^chemistry.gatech.edu > > -= This is automatically added to each message by the mailing script > =- To recover the email address of the author of the message, please > change the strange characters on the top line to the ^ sign. You can > also> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ ------- End of Original Message -------