[molpro-user] RHF triplet orbital energies?

Glaesemann, Kurt R Kurt.Glaesemann at pnnl.gov
Sat Sep 27 14:15:20 BST 2014

The definition of ROHF orbital energies is arbitrary. Here is a paper to look at (I can send PDF if you need one).

Glaesemann, Kurt R.; Schmidt, Michael W. (2010). "On the Ordering of Orbital Energies in High-Spin ROHF†".The Journal of Physical Chemistry A114 (33): 8772-8777

In molpro alpha and beta have same energy because they like it that way, which is what almost all codes do.

Kurt Glaesemann
P.S.  Brief and misspelled, because sent from iPod.

On Sep 26, 2014, at 10:25 PM, "Alan Chien" <alandc at umich.edu<mailto:alandc at umich.edu>> wrote:

Hi all,

I've been using QChem for a while and moved to Molpro for a certain calculation and was comparing output between the two.

For triplet RHF calculations, Qchem outputs both the alpha and beta orbital energies. It looks like Molpro only outputs one set of orbital energies, the set that has two unpaired electron spins (which I will label "alpha orbitals"). Is there any way to get Molpro to also print out the energies for the "beta" electron orbitals?

I've been using {rhf; wf,148,1,2;orbprint,20} to get the orbital printing.

Alan Chien
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Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
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