BSSE

[uccatvm]

Hi Prankul,
> 
> Is it possible to estimate the basis set superposition error =
> (Counterpoise Correction) using MOLPRO?  If yes, how do we go about =
> doing it?

Yes, that's is certainly possible. This is done by using dummy centres,
see http://www.molpro.net/current/molpro_manual, section 13.8. There's
even an example there.

One can also perform counterpoise-corrected geometry optimisations with
molpro, see section 35.2.22.

Hope that helps,

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: T.vanMourik at ucl.ac.uk 
   London WC1H 0AJ, UK                home: tanja_van_mourik at btopenworld.com

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