CCL: Dispersion, DFT and NWChem

From: "Arun Venkatnathan" <arunv1973.!A!.yahoo.com>
Subject: CCL: Dispersion, DFT and NWChem
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