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408. BONDO:Bond Orbitals in the Neglect of
Differential Overlap Approximation
by F. A. Weinhold, Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 The program does LCAO SCF-MO calculations (as described by T. K. Brunck and F. Weinhold, J. Am. Chem. Soc., 101, 1700 (1979)) at the CNDO or INDO level for open- andclosed-shell molecules with atoms up to fluorine. Available options include provision for a reaction coordinate, geometry optimization, 'nominal' or 'natural' hybrid orbitals, deletion of specified basis functions, and operation as a standard LCAO-MO program. FORTRAN IV Lines of Code: 5081 Recommended Citation: F. A. Weinhold, QCPE 13, 408 (1981). |