Subject: with or without...... BSSE

From: [email-masked]
Date: Wed, 16 Oct 2002 11:22:30 +0200

Dear Folks,

When performing an ab initio calculation of DeltaG(solvation) of 
complexes in solution (water, ethanol, DMSO, aso...), should I take into 
account the interaction energy with or without BSSE.

Can anyone comment on what should be done to clarify this situation?
Some bibliographic references will be greatly appreciated!!

Best....& take care

Christophe B

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Dr. BIOT Christophe
Ingenierie Biomoleculaire, CP 165/64
Universite Libre de Bruxelles
50, Av. F. Roosevelt
B-1050 Bruxelles
Belgique
Phone: 32-2-650 3001
Fax:   32-2-650 3606
E-mail:[email-masked]
http://babylone.ulb.ac.be/~christophe/
http://www.ulb.ac.be/rech/inventaire/unites/ULB163.html
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