From owner-chemistry@ccl.net Mon May 29 13:06:00 2006
From: "Nuno A. G. Bandeira nuno.bandeira]![ist.utl.pt" <owner-chemistry:server.ccl.net>
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" <nuno.bandeira,ist.utl.pt>
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 
--