Keyword category:

General Controls

SCFLOCAL

Description

SCFLOCAL causes localized molecular orbitals to be used instead of canonical orbitals within the self-consistent field procedure. Localized orbitals represent a transformed set of canonical orbitals whose atomic orbital components are more like those expected from an intuitive valence-bond picture of the system. See “LOCALIZE” for a more complete description of this method. SCFLOCAL differs from LOCALIZE in that the localized orbitals are self-consistently optimized.

See also:

LOCALIZE