18.7 Ordering of localized orbitals


If type=CHARGE, the orbitals are ordered according to their charge centroids (default).

If type=FOCK, the orbitals are ordered according to increasing diagonal elements of the fock operator (PIPEK) or increasing Coulson-additive orbital energies (BOYS). This requires a Fock operator from the preceding energy calculation. For localization of Hartree-Fock orbitals, this operator is stored in the dump record and automatically found. For localization of MCSCF orbitals, an effective fock operator is computed from the MCSCF density matrix (see DENSITY option). Alternatively, a dump record of a previous SCF calculation can be specified on the FOCK card, and then the fock operator is read from this record. For degenerate orbitals, further ordering according to the the coordinates of charge centres is attempted (first according to largest z-coordinates, then according to x, then y).

This card does not apply to NLMO localization.


molpro@molpro.net 2019-05-25