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Geometry optimization using symmetry coordinates (1984)

Kondo, H. ; Jaffé, H. H. ; Lee, H. Y. ; [et al.]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 5 (1984), S. 84-88

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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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