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616. ORTLOC: Orthogonalized Localized Molecular Orbitals
by W. S. Verwoerd and V. Nolting, Department of Physics, UNISA, P. O. Box 392, Pretoria 0001, Republic of South Africa This program transforms LCAO molecular orbitals to a localized form using a population localization algorithm. The orbitals are maximally localized on a single atom, a pair of atoms (diatomic bond) or a set of atoms (multicenter bond). In addition, it produces a second set of LMOs which individually correspond as closely as possible to the maximal localization set but are, in addition, mutually orthogonal. The advantage of the algorithm used is its speed and its ability to distinguish pi and sigma bonds as well as to preserve bond symmetries. Bond hybridization is also calculated. The program is supplied for use with MOPAC but can be adapted for use with any semiempirical or ab initio MO program. Lines of Code: 1346 FORTRAN 77 (IBM RS/6000) |