(fwd) [molpro-user] MCSCF orbital energies?

H. -J. Werner werner at theochem.uni-stuttgart.de
Thu Nov 11 17:10:46 GMT 2004

In the case of natural orbitals, the printed energies are the
diagonal elements of the effective fock matrix in the basis of natural orbitals.
In the case of canonical orbitals, they are the eigenvalues of the fock matrix,
and the occupation numbers are the diagonal elements of the
density matrix in the canonical orbital basis.

In general, whatever orbital basis you have, the "orbital energies"
are the diagonal elements of the fock matrix and the "occupation numbers"
the diagonal elements of the density matrix. 

H.-J. Werner
----- Forwarded message from Nathan DeYonker <nate at ccqc.uga.edu> -----

From: "Nathan DeYonker" <nate at ccqc.uga.edu>
To: <molpro-user at molpro.net>
Subject: [molpro-user] MCSCF orbital energies?
Date: Thu, 11 Nov 2004 11:43:23 -0500 (EST)
Message-ID: <4371. at www.ccc.uga.edu>
X-Mailer: SquirrelMail (version 1.2.10)

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

----- End forwarded message -----

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

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