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Is it possible to drop out some configurations (determinants) in MCSCF calculation?

GrEv
grevgen13@gmail.com


Hello,

I wonder if it is possible to drop out (not include) certain configuration
state functions (determinants) in the MCSCF calculation? For example, I would
like to drop out some doubly excited configurations. This would be in a way
similar to a RASSCF calculation.

Best regards,
Evgeniy


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