Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Nest
comconadin@gmail.com

>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
>-----------------------------------------
>>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.