From owner-chemistry:~at~:ccl.net Fri Nov  5 09:19:45 2010
From: "Arun Venkatnathan arunv1973*|*yahoo.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Dispersion, DFT and NWChem
Message-Id: <-43082-101103121531-31288-fdFlRZZXacmbtKhw5N3s9g-,-server.ccl.net>
X-Original-From: Arun Venkatnathan <arunv1973*o*yahoo.com>
Content-Type: multipart/alternative; boundary="0-842311364-1288800925=:83490"
Date: Wed, 3 Nov 2010 09:15:25 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Arun Venkatnathan [arunv1973:+:yahoo.com]
--0-842311364-1288800925=:83490
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Dear CCLers,=20

Can anyone suggest most recommended functionals in DFT for treating dispers=
ion accurately using the functionals available in NWChem. The system used f=
or 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=A0 India
E-mail: arun[]iiserpune.ac.in

=0A=0A=0A      
--0-842311364-1288800925=:83490
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Dear CCLers, <br><br>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 clathrate=
s. E.g, a gas molecule trapped by water molecules.<br><br>Thanks,<br>Dr. Ar=
un Venkatnathan<br>Assistant Professor, Chemistry<br>Indian Institute of Sc=
ience Education and Research, Pune<br>Pashan 411021&nbsp; India<br>E-mail: =
arun[]iiserpune.ac.in<br><br></td></tr></table><br>=0A=0A      
--0-842311364-1288800925=:83490--