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329. LOCORB:Localization of CNDO/2 Closed-Shell
Molecular Orbitals by a Modified Edmiston-Ruedenberg-
Trindle-Sinanoglu Method
by J. A. Hunter, Department of Chemistry, Heriot-Watt University, Edinburgh, Scotland LOCORB effects localization of closed-shell molecular orbitals obtained from the CNDO/2 program (QCPE 141) by a modification of the method described by Edmiston and Ruedenberg [Rev. Mod. Phys., 35, 457 (1963) and J. Chem. Phys., 43, 597 (1965)] with the adaptation suggested by Trindle and Sinanoglu [J. Chem. Phys., 49, 65 (1968)]. It is completely compatible with QCPE 141, to which only slight modification is required, and considerably faster than QCPE 267 (ORLOC). To use LOCORB you must have QCPE 141. FORTRAN IV (IBM) Lines of Code: 175 Recommended Citation: J. A. Hunter, QCPE 11, 329 (1977). |