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353. MNDO: Molecular Orbital Calculations by the MNDO
Method with Geometry Optimization (IBM 370)
by Walter Thiel, Fachbereich Physikalische Chemie der Philipps-Universitt, Auf den Lahnbergen, D-3550 Marburg, West Germany The program performs MNDO (modified neglect of diatomic overlap) molecular orbital calculations for closed- shell and open-shell molecules containing the elements H, B, C, N, O, F. Equilibrium geometries on MNDO potential surfaces are located by the DFP (Davidon- Fletcher-Powell) algorithm. The program handles up to 35 atoms, 75 basis orbitals, and 99 geometrical variables to be optimized. Input instructions and operating details are described in the documentation and in the COMMENT cards within the program. Sample input and associated output are provided. _________ References: 1. MINDO: M.J.S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977). 2. DFP: R. Fletcher and M. J. D. Powell, Comput. J., 6, 163 (1963) and W. C. Davidon, Comput. J., 10, 406 (1968). _________ FORTRAN IV (IBM 370) Lines of Code: 5381 Recommended Citation: W. Thiel, QCPE 11, 353 (1978). |