[molpro-user] Energy in MRCI-F12 calculation

[Peterson, Kirk]

Dear Somnath,

when you specify MRCI-F12 or CCSD-F12, etc,  without any specification of F12a or F12b, both methods are actually computed and the F12a energy is stored in energy(1) and F12b into energy(2) (analogously with energd).  I'm not sure how this is handled in MRCI-F12 when you ask for more than 1 root, but perhaps chaos.  If you really want just F12a, then use   MRCI-F12a on your command line and then all should be as expected.

regards,

-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
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>> 
> 
> 
> 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>