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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.
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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).
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FORTRAN EXTENDED (CDC)
Lines of Code: 5293
Recommended Citation: W. Thiel, QCPE 11, 379 (1979).
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