sanya
sanya@photonics.ru
On Wed Nov 30 '11 3:30pm, Alex Nest wrote
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>On Wed Nov 30 '11 2:27pm, Alex Granovsky wrote
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>>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.
>Thank you, Alex. But I suppose this is the way to DISTINGUISH but not to SEPARATE this two states. Is there any techniques to "freeze" A[S1]-B[T] state before transition occurs? I suppose in some conformations final vectors should be consist of both A[S1]-B[T] and A[T]-B[S1] CSFs and if, for instance, A[T]-B[S1] is energetically favorable, a contribution of correspondent CSFs will dominate.
>Sincerely yours,
>Alex
>>Regards,
>>Alex Granovsky
>>
>>
>>On Wed Nov 23 '11 2:41pm, Alex Nest wrote
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>>>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.