From owner-chemistry@ccl.net Wed Aug 23 12:35:01 2006
From: "Gopakumar G gopakumar_._chem.kuleuven.be" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: Varying amount of HF exchange
Message-Id: <-32426-060823123329-18203-hrmmbXRfx/3bOCTzZxpLYQ(_)server.ccl.net>
X-Original-From: "Gopakumar  G" <gopakumar-,-chem.kuleuven.be>
Date: Wed, 23 Aug 2006 12:33:26 -0400


Sent to CCL by: "Gopakumar  G" [gopakumar_._chem.kuleuven.be]
Hello all,

 I am trying to do some DFT computations with the B3LYP functional,
 varying the amount of HF exchange. Does any body know a program which will be good for this purpose.

  Thanking you all for your time


-Gopakumar


From owner-chemistry@ccl.net Wed Aug 23 15:54:01 2006
From: "Nuno A. G. Bandeira nuno.bandeira**ist.utl.pt" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Varying amount of HF exchange
Message-Id: <-32427-060823142723-12741-qkiEDHrzjA25aWLFjFIheA/a\server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira**ist.utl.pt>
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Date: Wed, 23 Aug 2006 18:50:14 +0100
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:ist.utl.pt]
Gopakumar G gopakumar_._chem.kuleuven.be wrote:

> Sent to CCL by: "Gopakumar  G" [gopakumar_._chem.kuleuven.be]
> Hello all,
> 
>  I am trying to do some DFT computations with the B3LYP functional,
>  varying the amount of HF exchange. Does any body know a program which will be good for this purpose.

Gaussian or NWChem will do that.

regards,
-- 
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
--