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91. CNDO/2: Molecular Calculations with Complete
Neglect of Differential Overlap
by G. A. Segal, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213 This program performs molecular orbital calculations for molecules in open- or closed-shell electronic configurations using the CNDO method as described in J. A. Pople and G. A. Segal, J. Chem. Phys., 44, 3289 (1966).The program is designed for efficient treatment of large molecules. It requires a computing system having a chain (overlay) facility. FORTRAN IV (IBM 7040) Lines of Code: 982 Recommended Citation: G. A. Segal, QCPE 11, 91 (1966). |