From owner-chemistry@ccl.net Thu Nov  4 06:27:00 2010
From: "Arun Venkatnathan arunv1973**yahoo.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: Dispersion, DFT and NWChem
Message-Id: <-43068-101104062519-27768-3KlqE70DYSw7prTvFdNVUw!A!server.ccl.net>
X-Original-From: "Arun  Venkatnathan" <arunv1973.!A!.yahoo.com>
Date: Thu, 4 Nov 2010 06:25:18 -0400


Sent to CCL by: "Arun  Venkatnathan" [arunv1973*|*yahoo.com]
Dear CCLers,

Can anyone suggest most recommended functionals in DFT for treating dispersion accurately using the functionals available in NWChem. The system used for my study is clathrates. E.g, a gas molecule trapped by water molecules.

Thanks,
Dr. Arun Venkatnathan
Assistant Professor, Chemistry
Indian Institute of Science Education and Research, Pune
Pashan 411021  India
E-mail: arun:_:iiserpune.ac.in