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Re: Freezing multiplicity of parts or smth like this...

Alex Granovsky
gran@classic.chem.msu.su


Hi Alex,

try to use CASSCF with carefully chosen active space.
To distinguish two state, look at spin densities (when available),
and on bond order/free valence indices.

Regards,
Alex Granovsky


On Wed Nov 23 '11 2:41pm, Alex Nest wrote
-----------------------------------------
>Dear colleagues, please help me to solve the next problem:
>
>In the intermolecular complex AB energy migration takes place:
>(1) A[S1] + B[T] --> (2) A[T] + B[S1]. How could I distinguish and separate these states (1 and 2) one from another?

>Thanks.


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