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

[Guntram Rauhut]

Dear Larry,

meanwhile I added the possibility to compute transition states within 
the VPT2 implementation in Molpro. It will be backported to the official 
release (2015.1) within the next days and will then be available with 
the next patch level (12). You simple need to wait for Molpro 2015.1.12.

Best wishes,

    Guntram


On 08/31/2016 11:05 AM, Guntram Rauhut wrote:
> 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
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>

-- 
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  Apl. Prof. Dr. Guntram Rauhut
  Institut f. Theoretische Chemie
  Universitaet Stuttgart
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  D-70569 Stuttgart
  Germany

  Tel. :   +49/(0)711/685-64405
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