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