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