|
|
QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section12
|
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)
|
Computational Chemistry List --- QCPE Main --- About This Site
|
