Printing the Molecular Orbitals

[aarondesk]

Axel,
  Thanks. I suppose I'm wondering if it's possible to combine an OT
calculation with printing the eigenvalues/vectors, rather than having
to run two separate calculations, but this doesn't look possible. No
big problem. Just one extra step.
Aaron

On Apr 14, 8:15 pm, Axel <akoh... at gmail.com> wrote:
> On Apr 14, 10:49 pm, aarondesk <aaro... at gmail.com> wrote:
>
> > I should have been more specific - Is it possible to do this using OT?
> > &MO doesn't work with OT.
>
> aaron,
>
> you already found the answer yourself.
>
> you need to diagonalize to get the orbitals and eigenvalues.
>
> cheers,
>    axel.
>
> > On Apr 14, 2:35 pm, aarondesk <aaro... at gmail.com> wrote:
>
> > >    I'm trying to print the molecular orbital eigenvalues and
> > > eigenfunctions (coefficients) but can't seem to find the right
> > > keywords. These are DFT (GPW) calculations. It looks like you can get
> > > the eigenvalues with the &MO_CUBES keyword and this will also create
> > > cube files for the molecular orbitals, but I'd rather have a table of
> > > the actual eigenvalues/eigenfunctions (not cube files).
> > >   I thought that AO_MATRICES might work, but none of the section
> > > keywords look right.
> > >   Am I missing the obvious? How can I do this?
>
> > > Thank you,
> > > Aaron