[molpro-user] A question concerning the VPT2 module in molpro

[Guntram Rauhut]

Dear Larry,

you are right, the VPT2 implementation in Molpro has not been adapted to 
the case of transition states. I had a look at Miller's paper and in my 
opinion it shouldn't be too complicated to include this case. I can try 
to plug it in until the end of next week.

Best wishes,

     Guntram



On 08/30/2016 09:08 PM, Larry Harding wrote:
> Dear Molpro,
>
>   I believe that the current VPT2 module does not handle transition 
> states correctly (the manual does not seem to say one way or the 
> other). In Miller's paper (CPL 172, 62, 1990) where VPT2 for 
> transition states is derived,  equations 13a and 13b indicate that the 
> sign of certain terms involving the reaction coordinate need to be 
> changed. It appears to me that these sign changes have not been 
> implemented in the current VPT2 code. Does anyone know if this is 
> correct and if it is correct what are the chances this could be fixed?
>
>   Larry Harding
>
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  Apl. Prof. Dr. Guntram Rauhut
  Institut f. Theoretische Chemie
  Universitaet Stuttgart
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