From owner-chemistry -8 at 8- ccl.net Tue Mar 14 06:15:00 2006
From: "Stefan Grimme grimmes]~[uni-muenster.de" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: DFT for pi-pi Interaction?
Message-Id: <-31190-060314053026-11767-uKxuO21mT4w7naKs8bEBYw*_*server.ccl.net>
X-Original-From: Stefan Grimme <grimmes=uni-muenster.de>
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Date: Tue, 14 Mar 2006 11:27:25 +0100
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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/
____________________________________________________________