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389. CINMIN: Molecular Geometry Optimization Program
Using CNINDO
by Mark Fraser, Department of Chemistry, University of
Michigan, Ann Arbor, Michigan 48109 and David M. Hayes,
Department of Chemistry, Union College, Schenectady,
New York 12308
Program CINMIN is a general-purpose geometry optimizer
using the semiempirical MO CNINDO program written by
Pople and Beveridge.1 The optimization routine uses an
adapted version of the method of Rosenbrock.2 CINMIN
can perform single-point energy calculations, full
optimizations and reaction coordinate variations using
an input geometry expressed in bondlengths and angles.
The program has the capability of handling CNDO and
INDO open- and closed-shell cases.Situations
involving symmetry are handled through Subroutine
ADDON.
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References:
1. J. A. Pople and D. L. Beveridge, Appoximate
Molecular Orbital Theory, New York: McGraw-Hill, 1976.
2. H. H. Rosenbrock, Computer Journal, 3, 175 (1960).
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FORTRAN IV (Burroughs 6805)
Lines of Code: 3774
Recommended Citation: M. Fraser and D. M. Hayes, QCPE
13, 389 (1981).
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