This could be extended, for instance, by the following input cards

OCC,4,1,2; ! specify occupied space CLOSED,2 ! specify closed-shell (inactive) orbitals FROZEN,1; ! specify frozen core orbitals WF,10,1; ! define wavefunction symmetry START,2100.2; ! read guess orbitals from record 2100, file 2 ORBITAL,2140.2; ! save final orbitals to record 2140, file 2 NATORB,PRINT,CI ! print natural orbitals and diagonalize the hamiltonian ! for the natural orbitals. The largest CI coefficients ! are printed.

Example for a state-averaged calculation for CN, and states, and , states averaged. A full valence CASSCF calculation is performed

Example for an RASSCF (restricted active space) calculation for N, including SCF determinant plus all double excitations into valence orbitals. The single excitations are excluded. symmetry, CSF method used:

molpro@molpro.net 2018-04-19