| 7:20:55 PM PST - Sat, Feb 21st 2015 |
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Updated script
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I have reworked nw_spectrum.py to enable file-based I/O and to provide a better fix for the problem reported in this thread. The problem turns out to be that the script expects only singlet states in the TDDFT output, but by default both singlet and triplet states appear, even though all the triplet data may be "Spin forbidden". I modified the parser to ignore triplet states. It would be fairly easy to make the parser configurable to handle triplet or singlet states, but I didn't do that because I don't know if anything else would need to change for triplets. I would be happy to see this version included in the NWChem distribution if the developers wish.
http://www.sciencemadness.org/cc/nw_spectrum.py
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