[molpro-user] 32 active orbitals issue
Evgeniy.Gromov at pci.uni-heidelberg.de
Wed Feb 13 09:43:49 GMT 2013
Dear Professor Werner,
Thank you very much for your response. May I ask you to clarify
the point concerning the number of active/inactive orbitals in the
new rs2c and mrcic programs. Are the active orbitals those that
constitute the CASSCF active space, and the inactive orbitals
are then the remaining orbitals, that is, occupied orbitals
which are always doubly-occupied in all CASSCF configurations,
and all unoccupied orbitals?
I didn't get quite what you assumed saying that the number
of inactive orbitals is "configurable" (upon the compilation?).
Hans-Joachim Werner wrote:
> Dear Evgeniy,
> in rs2 and the old mrci program the total number of correlated (active + inactive) orbitals is limited
> to 32. In rs2c and the new mrcic program the max. number of active orbitals is 32, the number of inactive
> orbitals is basically unlimited (configurable).
> Best regards
> Joachim Werner
Dr. Evgeniy Gromov
Im Neuenheimer Feld 229
E-mail: evgeniy at pci.uni-heidelberg.de
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