[molpro-user] nuclear energy molpro 2008

[Peter Reinhardt]

Dear all,
having found this difference as well, I found a strong hint to the reason
in the definition of the variables:

lib/variable.registry:{set=VARIABLE,type=f,name='_TOANG2006',default_value=0.529177249d0,unit='ANGSTROM',flags='R'}
lib/variable.registry:{set=VARIABLE,type=f,name='_TOANG',default_value=0.529177209d0,unit='ANGSTROM',flags='R'}

Yours,
   Peter

jacek klos wrote:
> Hi Jiri,
>
> I tested it on the H2, and the difference between 2008.1 and 2006.2
> nuclear repulsion energy is
> 2008.1 0.74532001 and  2006.2: 0.74532007
> for the following input:
> ***halotane


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