FYI on Counterpoise Correction

Tatiana Korona tania at
Thu Aug 22 11:11:50 BST 2002

On Thu, 22 Aug 2002, Jacek Klos wrote:

> Dear Molpro User,
>  As I remember I hit the same problem in He_2 coupled cluster 
> calculations.
>  The dummy He atom didn't want to be dummy, and energy was the same.
>  I have put 'noorient' card to geometry definition:
>  geometry={noorient;...

The whole mess is because of the incorrect input. You cannot have a dummy 
atom and D2h symmetry at the same time!

Best wishes,


Dr. Tatiana Korona
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 POLAND

`The man who makes no mistakes does not usually make anything.'
                                       Edward John Phelps (1822-1900) 

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