[molpro-user] RHF triplet orbital energies?

Alan Chien alandc at umich.edu
Fri Sep 26 13:49:38 BST 2014

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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