CCL: DFT for pi-pi Interaction?



 Sent to CCL by: Stefan Grimme [grimmes##uni-muenster.de]
 On Tuesday 14 March 2006 05:31, Sue L chsue2004!A!yahoo.com wrote:
 > Sent to CCL by: "Sue  L" [chsue2004 .. yahoo.com]
 > Hi,
 >
 > Do you know any DFT method that describes well the pi-pi interaction of the
 > aromatic system?
 >
 > Thank you very much.
 >
 > Sue
 Standard functionals like B-LYP or PBE with a C6*R-6 dispersion correction,
 see e.g.
 S. Grimme, Accurate description of van der Waals complexes by density
 functional theory including empirical corrections, J. Comput. Chem. 25,
 (2004), 1463-1476
 and ref. therein.
 Regards
 Stefan
 ____________________________________________________________
 Prof. Dr. Stefan Grimme
 Organisch-Chemisches Institut (Abt. Theoretische Chemie)
 Westfaelische Wilhelms-Universitaet, Corrensstrasse 40
 D-48149 Muenster, Tel (+49)-251-83 36512/33241/36515(Fax)
 Email:grimmes|uni-muenster.de
 http://www.uni-muenster.de/Chemie/OC/research/grimme/
 ____________________________________________________________