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Optimization of Intersystem Crossing (ISC) between S1 and T1

GrEv
grevgen13@gmail.com


Dear All,

I am interested in optimization of a minimum energy intersystem crossing between S1 and T1 states with MCSCF. The S1 state is calculated using SA2-MCSCF, taking S0 and S1 in averaging, and T1 is calculated as SS-MCSCF, i.e. MCSCF just for the first triplet state.
I could not find an example in the manual for such a case, therefore I wonder if someone had performed a similar calculation and could share the input. In particular, how to specify that S1 should be computed as SA2-MCSCF, and T1 should be computed as SS-MCSCF, and the multiplicity of the states is different.
Many thanks!

Best regards,
Evgeniy


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