Posted by Björn Roos on May 23, 2008 at 09:15:20:
In Reply to: RASSCF without singly excitations posted by Takao Kobayashi on May 22, 2008 at 07:35:04:
Dear Dr. Kobayashi,
No, such calculations are not possible. The RASSCF concept demands that the CSF space is closed under de-excitation. Thus, the only condition one can make on the RAS1 and RAS3 spaces are the maximum number of holes (RAS1) or particles (RAS3).
Best Regards
Björn Roos