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 energies... Thanks Nate -------------------------------------------------- Nathan DeYonker | phone: 706-542-7737 Ctr. for Comp. Chemistry | fax: 706 542-0406 University of Georgia | email:[EMAIL PROTECTED] Athens, GA 30602-2556 | http://www.ccc.uga.edu --------------------------------------------------
