[molpro-user] Energy in MRCI-F12 calculation

[Somnath BHOWMICK]

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