23 ORBITAL LOCALIZATION

Localized orbitals are calculated according to the Boys or Pipek-Mezey criteria. Localization takes place within each symmetry species separately. If complete localization is desired, no symmetry should be used. All subcommands can be abbreviated by three characters.

The localization program is invoked by the LOCALI command

LOCALI[,method]

The keyword method can be either BOYS or PIPEK. By default, the valence orbitals from the last energy calculation are localized using the Boys criterion. Only orbital subsets which leave the energy invariant are transformed. These defaults can be modified using the optional commands described in the following sections.