[molpro-user] RHF triplet orbital energies?

[Alan Chien]

Thanks a bunch. Sorry I didn't see this sooner, a bit of a hectic week. I
have access to and am reading the paper now, so no need for a pdf.

Thanks again.

On Sat, Sep 27, 2014 at 9:15 AM, Glaesemann, Kurt R <
Kurt.Glaesemann at pnnl.gov> wrote:

>  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 A*
> *114* (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> 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.
>
>  Thanks,
> Alan Chien
>
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