[molpro-user] Error in CASSCF optimization

[Thomas Vent-Schmidt]

I want to do an open shell CASSCF optimization with frozen core, but I always get this error. Anyone an idea how to solve the problem?

Thanks Thomas

PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of frozen core orbitals:  13 (  7  3  2  1 )
 Number of closed-shell orbitals: 15 (  6  5  3  1 )
 Number of active  orbitals:      12 (  4  3  3  2 )
 Number of external orbitals:    159 ( 56 45 34 24 )

 State symmetry 1

 Number of electrons:     9    Spin symmetry=Sextet    Space symmetry=2
 Number of states:        1
 Number of CSFs:      11583   (13068 determinants, 52272 intermediate states)

 MCSCF GRADIENTS ONLY POSSIBLE WITH CLOSED-SHELL SCF FROZEN CORE ORBITALS
 ? Error
 ? FROZEN CORE ORBITALS NOT FOUND
 ? The problem occurs in FIND-ORB

 ERROR EXIT
 CURRENT STACK:      MAIN