Printing the Molecular Orbitals

aarondesk aaro... at
Wed Apr 15 02:49:08 UTC 2009

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

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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