Printing the Molecular Orbitals
aaro... at gmail.com
Tue Apr 14 21:35:54 UTC 2009
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?
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