[molpro-user] MCSCF orbital energies?

Nathan DeYonker nate at ccqc.uga.edu
Thu Nov 11 16:43:23 GMT 2004

This question has been proposed a few times in the mailing list without a
public response:

If a multi is run and the MCSCF natural orbitals are printed, energy
eigenvalues of the NOs are given. How are these energies being calculated?
Diagonalization of the 1-e density matrix should not give orbital


Nathan DeYonker          | phone: 706-542-7737
Ctr. for Comp. Chemistry | fax:   706 542-0406
University of Georgia    | email:nate at ccqc.uga.edu
Athens, GA  30602-2556   | http://www.ccc.uga.edu

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