Printing the Molecular Orbitals

Axel akoh... at
Wed Apr 15 03:15:27 UTC 2009

On Apr 14, 10:49 pm, aarondesk <aaro... at> wrote:
> I should have been more specific - Is it possible to do this using OT?
> &MO doesn't work with OT.


you already found the answer yourself.

you need to diagonalize to get the orbitals and eigenvalues.


> On Apr 14, 2:35 pm, aarondesk <aaro... at> 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

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