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Excited state CASSCF dipole moments

Matthieu Sala

Dear Firefly users,

I would like to know if there is a way to compute excited state dipole moments from a state averaged CASSCF calculation in Firefly.

The reason is that I would like to compute excited state polarizabilities by finite differentiation of the dipole rather than double differentiation of the energy with respect to an applied field.

I know that I can obtain zero order QDPT dipole moments from a XMCQDPT2 calculation and that these might be better than CASSCF although not of full XMCQDPT2 quality. However I would like to compute pure CASSCF dipole moments, at least for the purpose of comparison.

Best regards.
Matthieu Sala

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