[molpro-user] how to print mcscf molecular orbitals, part2

Elizete Ventura do Monte elizete at quimica.ufpb.br
Fri Jun 4 01:18:41 BST 2010

Dear Wanyi,

Thanks for your reply! Your suggestion 
canonical,2141.2;}  worked. 

However, they are called PSEUDO canonical orbitals.
According to the manual (section 15.5) they come from diagonalization of an effective Fock
operator.  Thus, if I am thinking correctly they are not the real mcscf molecular orbitals
(that is, the final optimized orbitals resulting from the mcscf procedure). Is this correct?
Thanks again!
Elizete Ventura 

Elizete Ventura do Monte
Laboratório de Química Quântica Computacional
Departamento de
Universidade Federal da Paraíba
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