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

Alex Granovsky

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.

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?


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