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330. BOYLOC: Boys' Localization
by D. Peeters, UniversitO(e,½) Catholique de Louvain, Louvain, Belgium This program performs the localization of closed-shell molecular orbitals (LCAO-MO) using the Boys procedure [S. F. Boys, "Localized Orbitals and Localized Adjustment Functions," Quantum Theory of Atoms, Molecules, and the Solid State: A Tribute to John C. Slater, ed. P.-O. Löwdin (New York: Academic Press, 1966), pp. 253-262.] BOYLOC is an extension of QCPE 236 (GAUSSIAN 70) and is designed to be quickly integrated into that system. You must have QCPE 236 to use BOYLOC. FORTRAN IV (IBM) Lines of Code: 582 Recommended Citation: D. Peeters, QCPE 11, 330 (1977). |