Subject: CCL: BBSE corrections- how to ?

From: "art'" <[email-masked]>
Date: Tue, 30 Jan 2001 23:37:22 +0100

Dear CCL'ers,

Where I could get routine of BSSE correction ? How I could make those
corrections ?
I am user of Gaussian, if it makes any difference.

best wishes to all
Arturas Z

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From: uccatvm <[email-masked]>
Date: Wed, 31 Jan 2001 12:51:46 +0000 (GMT)

Hi Arturas,
> I am user of Gaussian, if it makes any difference.

With Gaussian, the keyword Massage has to used for counterpoise corrections.
Have a look at the Gaussian manual: http://www.gaussian.com/00000452.htm.
There is an example there as well. However, don't believe the sentence
about counterpoise being only a crude estimate, have a look at the 
following papers to learn more about BSSE and Counterpoise:

-  F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and
   J.H. van Lenthe, Chem. Rev. 94, 1873, 1994 (on counterpoise theory)

-  S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105, 1996
   (on geometry optimizations on BSSE-corrected potential energy surfaces).

-  F.B. van Duijneveldt, "Basis Superposition Error"
   in "Molecular Interactions" S. Scheiner (ed.), Wiley (1997)

-  T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, T.H. Dunning, Jr.,
   Adv. Quant. Chem. 31, 105, 1999 (showing BSSE effects on interaction
   energies, distances, and frequencies).

HTH,

Tanja
-- 
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     Tanja van Mourik                                                
     Royal Society University Research Fellow
     Chemistry Department 
     University College London    phone:    +44 (0)20-7679-4663      
     20 Gordon Street             e-mail:   work: [email-masked] 
     London WC1H 0AJ, UK                    home: [email-masked]     

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