Next: 24.2.2 Frozen-core orbitals Up: 24.2 Defining the orbital Previous: 24.2 Defining the orbital


24.2.1 Occupied orbitals

OCC, $n_1,n_2,\ldots,n_8$;

$n_i$ specifies numbers of occupied orbitals (including FROZEN and CLOSED) in irreducible representation number $i$. In the absence of an OCC card, the information from the most recent MCSCF calculation is used, or, if there is none, those orbitals corresponding to a minimal valence set, i.e., full valence space, are used.


molpro@molpro.net
Oct 10, 2007