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Re: [abinit-forum] hybrid XC functional

From: "Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>
To: forum@abinit.org
Subject: Re: [abinit-forum] hybrid XC functional
Date: Tue, 23 Aug 2005 21:05:29 +0100

maohuadu@grove.ufl.edu wrote:

Dear ABINIT users,

Do you know if the exact exchange and hybrid XC functionas have been
implemented in ABINIT?

I don't think so. But you'll find PBE0 implemented in NWChem (planewave code Band) and B3LYP, X3LYP, B3PW91 etc in Gaussian03. Crystal03 has got B3LYP also.

The first is free and the latter are commercial.

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--

hybrid XC functional, maohuadu, 08/23/2005
- Re: [abinit-forum] hybrid XC functional, Nuno A. G. Bandeira, 08/23/2005