[molpro-user] pseudo canonical orbitals

Peter Knowles KnowlesPJ at cardiff.ac.uk
Fri Sep 5 12:14:55 BST 2014

On 5 Sep 2014, at 09:29, Kaveh Haghighi Mood <haghighi at pc.rwth-aachen.de> wrote:

> Dear all,
> Molpro prints out pseudo canonical orbitals after MCSCF calculation with energies. In HF method orbital energies are
> Fock operator. I what to know what are this printed numbers

They are the eigenvalues of the effective Fock matrix built with the one-particle density matrix - see equation (21) of http://dx.doi.org/10.1016/0301-0104(80)80045-0 .

> and is it possible to print those also for external (not optimized virtual)
> orbitals.

gprint,orbital=9999 in the input before the mcscf/multi/casscf command will cause all virtuals to be printed; reduce the number to print only a few.


Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

More information about the Molpro-user mailing list