uccatvm uccatvm at
Sat Oct 26 13:36:30 BST 2002

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, 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 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 
   London WC1H 0AJ, UK                home: tanja_van_mourik at

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