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  • 1
    Electronic Resource
    Electronic Resource
    Geometry optimization using symmetry coordinates (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 84-88 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The use of symmetry coordinates (SC) in geometry optimization is discussed. A computer program incorporating the use of sc, together with analytical calculation of the gradient and quadratic acceleration, is described. Also reported are careful test results on a series of small molecules and typical results with a long series of molecules up to quite large size (40-60 atoms).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050111
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  • 2
    Electronic Resource
    Electronic Resource
    Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 604-607 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This article describes the numerical application of projection operators to restore the symmetry of molecular orbitals in self-consistent field (SCF) calculations when the symmetry is lost because of degeneracy or near degeneracy. The application of projection operators is particularly useful in cases of near degeneracies of three or more molecular orbitals, where it is difficult to find an effective algorithm for restoring the symmetry of molecular orbitals by orthonormal transformations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540090605
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    Paper (German National Licenses)
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