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ezSpectrum

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Member
Registered: Apr 2016
Posts: 5
This is just a technical question. I am trying to use ezSpectrum to calculate the Franck Condon factors for transitions between the ground electronic state of AgF neutral and AgF - ; however do I need to calculate the vibrational frequencies and normal modes for both electronic states or can I just use the vibrational frequencies and normal modes for the neutral state. The reason I ask is because I have managed to optimize AgF- using EOM-CCSD and the CC-STAT_TO_OPT keyword in qchem. Also, how would I go about calculating the vibrational frequencies associated with the AgF- ground electronic state in qchem?
Member
Registered: May 2016
Posts: 4
Hi sseehra,

You could do it either way. With the parallel mode approximation, it is enough to have the frequencies for one of the states (but of course you still need optimized geometries for both states). If you have frequencies for both states, you can use Duschinsky rotations.

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