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THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

Main / Catalog / Section04

198. LMO: Localized Molecular Orbitals

by T.G.M. Dolph, M. J. Shulta and Keith F. Purcell, Department of Chemistry, Kansas State University, Manhattan, Kansas 66502

This program obtains localized molecular orbitals from CNDO or INDO canonical wave functions by maximizing the intraorbital repulsion energy. The program outputs localized eigenvectors, the transformation matrices (canonical MOs), localized molecular orbital repulsion energies, 1/2* bond indices, active charges, atom charges, and total active charges.

FORTRAN IV (UNIVAC) Lines of Code: 1081 Recommended Citation: K. F. Purcell et al., QCPE 11, 198 (1971).

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