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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


191. LOCAL: Molecular Orbital Localization Program

by Bernard Tinland, University of Lyon, Villeurbanne, France

This subroutine performs localization of molecular orbitals in the ZDO approximation using the technique of Edmiston and Ruedenberg [Rev. Mod. Phys., 35, 457 (1963)]. It is in convenient form to be added without modification to the CNINDO program (QCPE 141). The CNINDO program must be modified slightly to include this subroutine. The necessary modification is given in the operating instructions.

FORTRAN IV (G Level) (IBM 360/75) Lines of Code: 231 Recommended Citation: B. Tinland, QCPE 11, 191 (1971).


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