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Re^3: absorption/emission MCSCF (again)

sanya
sanya@photonics.ru


On Wed Aug 24 '11 2:23pm, Jonas Baltrusaitis wrote
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>What if oscillator strength (at least with TDDFT) for the first excited state is zero? Still one needs to optimize to that state?

All the same. First, S1 may have different oscillator strength at the CASSCF level and even be of different nature (say, locally excited rather than charge-transfer). Second, in the optimized geometry the oscillator strength may also be different (even at the TDDFT level).


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