Next: 26.3 Frozen-core orbitals Up: 26 THE FULL CI Previous: 26.1 Defining the orbitals

26.2 Occupied orbitals

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

$n_i$ specifies numbers of occupied orbitals (including CORE) in irreducible representation number $i$. If not given, the default is the complete basis set.


P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000