18.7 Ordering of localized orbitals

`ORDER`,*type*

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.

- 18.7.1 No reordering (
`NOORDER`) - 18.7.2 Ordering using domains (
`SORT`) - 18.7.3 Defining reference orbitals (
`REFORB`) - 18.7.4 Selecting the fock matrix (
`FOCK`) - 18.7.5 Selecting a density matrix (
`DENSITY`)

molpro@molpro.net 2018-01-18