[molpro-user] Selection of virtual orbitals for CASSCF calculations

[GOURLAOUEN Christophe]

Dear Molpro users,

 

I am new in doing CASSCF calculations, and I am studying Gadolinium
water complex, [Gd(H2O)]3+. The calculation seems to perform well and
converge properly to the f7 ground state. In a first attempt I put in my
active space only the half filled 5f and the empty 6d and 7s orbitals of
gadolinium which are the lowest virtual orbitals. However checking the
final orbitals it seems that molpro did not took these orbitals but
others which are extra f or even g orbitals much higher in energy than
those expected. What are the criteria on which Molpro choose the active
virtual orbitals? Is it possible to force the program to use other
criteria (energetic order)?

 

Input and Output files are in attachment

 

Thanks for help

Best regards,

 

Christophe Gourlaouen

CEA, SACLAY

France

 

 

 

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