Specifies an orbital configuration to be included in the present symmetry. The first CON card must be preceded by a SELECT card. , etc. are the occupation
numbers of the active orbitals (0,1,or 2). For example, for
is the occupation of orbital 3.1 (number.sym), is the occupation of orbital 4.1, of 5.1, of 2.2, and of 2.3 Any number of CON cards may follow each other.
Example for the BH molecule:
OCC,4,1,1; ! four sigma, one pi orbitals are occupied FROZEN,1; ! first sigma orbital is doubly occupied and frozen WF,6,1; ! 6 electrons, singlet Sigma+ state SELECT ! triggers configuration input CON,2,2 ! 2sigma**2, 3sigma**2 CON,2,1,1 ! 2sigma**2, 3sigma, 4sigma CON,2,0,2 ! 2sigma**2, 4sigma**2 CON,2,0,0,2 ! 2sigma**2, 1pi_x**2 CON,2,0,0,0,2 ! 2sigma**2, 1pi_y**2