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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. _________ 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). _________ FORTRAN IV (Burroughs 6805) Lines of Code: 3774 Recommended Citation: M. Fraser and D. M. Hayes, QCPE 13, 389 (1981). |