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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section04
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267. ORLOC: Localized Molecular Orbitals by the
Edmiston-Ruedenberg-Trindle-Sinanoglu Method
by Paul M. Kuznesof, Instituto de Qu!mica, Universidade
Estadual de Campinas, Campinas, So Paulo, Brasil
ORLOC is a subroutine which performs the two-
dimensional unitary transformations on pairs of
molecular orbitals (i,j) with systematic variations of
the indices i,j. The iteration is terminated when the
programmed degree of localization is achieved. Output
is the set of localized orbitals, the final
transformation matrix, and a new calculation of the
charge density-bond order matrix as a check.
The program has the following advantages over QCPE 191:
1. It is faster, due to the different iteration
scheme.
2. It does not require assignment of a new
matrix. Therefore, core memory requirements are
practically unchanged from the original CNINDO.
3. Text input is provided (cyclopropane) to run
with the adapted CNINDO. The output localized
orbitals should agree with those in J. Mol.
Struct., 8, 333 (1971).
FORTRAN IV (IBM)
Lines of Code: 232
Recommended Citation: P. M. Kuznesof, QCPE 11, 267
(1974).
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