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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). |