Printing the Molecular Orbitals

[aarondesk]

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

[aarondesk]

I should have been more specific - Is it possible to do this using OT?
&MO doesn't work with OT.

[Axel]

On Apr 14, 10:49 pm, aarondesk <aarond...@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.

[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