| 10:14:49 AM PDT - Thu, Aug 15th 2013 |
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There are a lot of little things that I am unfamiliar with, which is why I was hoping there was a commented output file somewhere out there. (For example, when it crashes at the point of doing "David son iterations", I don't even know what Davidson iterations are.)
The most important thing that I need to do is distinguish between orbitals that are bonding and anti-bonding. I am loosely following a paper that used TD-DFT to calculate the energies of the "bonding LUMO" and the "anti-bonding second LUMO". I have no idea how to tell from the output whether an orbital is bonding or anti-bonding. Is this information contained in the output file?
Thanks very much for any advice.
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