From owner-chemistry@ccl.net Mon May 29 13:06:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira]![ist.utl.pt" To: CCL Subject: CCL: tddft for metal complexes Message-Id: <-31858-060529122324-2962-z0lVAhkLMUy769J+MWtl3g:server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Date: Mon, 29 May 2006 12:23:20 -0400 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira.:.ist.utl.pt] Tommy Ohyun Kwon ohyun.kwon===chemistry.gatech.edu wrote: > 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! Any one of these functionals are known to be fairly accurate for such tasks: B3LYP, BP86, PW91 I don't know which software you use but if you're looking to trace high lying excitation energies you should use special assymptotic potentials like LB94 or CS00. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student --- IST,Lisbon --