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Re: Optimization of Intersystem Crossing (ISC) between S1 and T1

Alex Granovsky
gran@classic.chem.msu.su


Hello,

use ALDET as CISTEP with PURES=.f.

Hope this helps,

Kind regards,
Alex Granovsky

On Wed May 11 '16 12:31pm, GrEv wrote
-------------------------------------
>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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