[molpro-user] Energy in MRCI-F12 calculation

[Peterson, Kirk]

Dear Somnath,

ok, seems that unlike ccsd(t)-F12, the f12a ansatz is not recognized in mrci-f12.  I'm running your input (with F12b) now on my machine, but the last I heard the mrci-f12 program was not working for multiple states.  Perhaps this is the problem?

Perhaps Gerald Knizia will jump into this thread tomorrow.

best,

-Kirk

On Jul 16, 2014, at 10:26 AM, Somnath BHOWMICK <somnath.bhowmick at etu.univ-amu.fr> wrote:

> Dear Kirk,
> 
> Thanks for the prompt response. Please find a sample output with this mail. I am getting two different energy values MRCI-F12, when I tabulate it. For, example: for state 1.1, 
> 
> !CI-F12 STATE 1.1 Energy            -114.538939848235
> Cluster corrected energies          -114.55264645 (Davidson, relaxed reference)
> 
> However, in the table:
> 
> energy(1)=-114.5459572
> energd(1)=-114.5596638
> 
> Thanks.
> Somnath
> 
> 
> 
>> ----------------------------------------
>> From: Peterson, Kirk <kipeters at wsu.edu>
>> Sent: Wed Jul 16 18:03:36 CEST 2014
>> To: Somnath BHOWMICK <somnath.bhowmick at etu.univ-amu.fr>
>> Subject: Re: [molpro-user] Energy in MRCI-F12 calculation
>> 
>> 
>> Dear Somnath,
>> 
>> can you send your full input or output to the list?  Otherwise it is pretty difficult to guess what is going on.
>> 
>> thanks,
>> 
>> -Kirk
>> 
>> On Jul 15, 2014, at 10:12 AM, Somnath BHOWMICK <somnath.bhowmick at etu.univ-amu.fr> wrote:
>> 
>>> Dear Molpro users,
>>> 
>>> I am trying to calculate PEC of a triatomic system in MRCI-F12A. However, I am really having trouble correctly define the total energy of the system. For example: the energy mentioned in the block where it specifies the energy of a particular state, just like "!CI-F12 STATE 1.1 Energy" value is different than if I tabulate it as ENERGY(1).  Similar contrasting values are obtained if I want to tabulate the Davidson corrected values as ENERGD(1).
>>> 
>>> Thanks in advance.
>>> 
>>> 
>>> With very best of regards
>>> Somnath Bhowmick
>>> 
>>> Equipe de Chimie Théorique et Modélisation (CTOM)
>>> Institut des Sciences Moléculaires de Marseille (iSm2)
>>> UMR CNRS 7313,
>>> Université d'Aix-Marseille
>>> UPCAM iSm2 Service 561
>>> Campus Scientifique de St Jérôme
>>> 13397 Marseille cedex 20
>>> France
>>> 
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> 
> 
> 
> With very best of regards
> Somnath Bhowmick
> 
> Equipe de Chimie Théorique et Modélisation (CTOM)
> Institut des Sciences Moléculaires de Marseille (iSm2)
> UMR CNRS 7313,
> Université d'Aix-Marseille
> UPCAM iSm2 Service 561
> Campus Scientifique de St Jérôme
> 13397 Marseille cedex 20
> France
> http://ism2.univ-amu.fr/equipes/CTOM_1.htm<test.out>