19.5 Restoring and saving the orbitals and CI vectors

MULTI normally requires a starting orbital guess. In this section we describe how to define these orbitals, and how to save the optimized orbitals. In a CASSCF calculation, one has the choice of transforming the final orbitals to natural orbitals (the first order density matrix is diagonalized), to pseudo-canonical orbitals (an effective Fock-operator is diagonalized), or of localizing the orbitals.


molpro@molpro.net 2019-08-22