|
379. MNDO (CDC): Molecular Orbital Calculations by the
MNDO Method with Geometry Optimization
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 DFP (Davidon- Fletcher-Powell) algorithm. The program handles up to 35 atoms, 75 basis orbitals, and 99 geometrical variables to be optimzied. Input instructions and operating details are described in the documentation and in the COMMENT cards within the program. The sample decks and associated outputs are provided. This is a version of QCPE 353 especially adapted for use on CDC computers with the CDC EXTENDED FORTRAN compiler. _________ 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, 136 (1963) and W. C. Davidon, Comput. J., 10, 206 (1968). _________ FORTRAN EXTENDED (CDC) Lines of Code: 5293 Recommended Citation: W. Thiel, QCPE 11, 379 (1979). |