[molpro-user] Molpro 2002.6: Problem with Local MP2 (lmp2) together with geometry optimization (optg)

[Nick Wilson]

Dear Dr Palm,

There is a bug in version 2002.6 which appears when the lmp2 and optg
commands are combined. If you change lmp2 to mp2;local then the 
calculation should work.

Best wishes,
Nick Wilson


Ludger Palm wrote:
> Dear molpro users,
> 
> I encountered a problem when trying to run a geometry optimization
> with local mp2.
> 
> The lmp2 method works fine (with and without the multp option)
> for a single point calculation but aborts when I try to run a geometry
> optimization using the optg option printing the error message:
> 
> 
> ******************************************************************************************************************************** 
> 
> 
>  ERROR IN POSINP: CODE MP2      NOT FOUND
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> 
> 
> ********************************************************************************************************************************** 
> 
> 
> I attach my input and output files.
> 
> What's wrong?
> 
 > Yours sincerely / Mit freundlichen Gruessen
 >
 >  Dr. Ludger Palm