|
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).
|
