From NWChem
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Just Got Here
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| 10:44:39 AM PST - Fri, Dec 5th 2014 |
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Hi Niri,
Thanks for your reply. But is there a way to infer the transition dipole moment direction from ab initio calculation? I am thinking something like transition density might be able to give a hint on this (naively I would think that the transition dipole might go from the negative parts to the positive parts in the transition density plot.), but I am really not sure about this (I am assuming that the transition density plot does not have the sign issue.). Thanks again.
Best,
Liang
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