Posted by pawel wielgus on May 15, 2006 at 12:23:25:
Dear MOLCAS Users,
how to follow with Molcas the following procedure:
I do the CAS calculation, so I have all possible configurations within my active space. But then I reject some of these configurations, lets say 50%, and repeat the calculation. The problem arises: how to explicitly specify these configurations for RAS code?
It wouldn't be CAS any more since I don't want to have *complete* calculation, but it wouldn't be also RAS since my RAS1 and RAS3 spaces are still equal to zero. It would be just (Restricted)CAS ...
Regards
Pawel Wielgus