20.5 Restoring and saving the orbitals and CI vectors

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20.5 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.

Subsections

20.5.1 Defining the starting guess
20.5.2 Rotating pairs of initial orbitals
20.5.3 Saving the final orbitals
20.5.4 Saving the CI vectors and information for a gradient calculation
20.5.5 Natural orbitals
20.5.6 Pseudo-canonical orbitals
20.5.7 Localized orbitals
20.5.8 Diabatic orbitals

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002