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An empirically adjusted Newton-Raphson algorithm for finding local minima on molecular potential energy surfaces (1990)

Stanton, John F. ; Bernholdt, David E.

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

Journal of Computational Chemistry 11 (1990), S. 58-63

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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: A simple extension of the Newton-Raphson method is proposed that approximately accounts for anharmonicity in bond-stretching coordinates. By modeling each bonded distance in a polyatomic molecule as a Morse oscillator with no anharmonic stretch-stretch or stretch-bend coupling, a multiplicative correction factor to the Newton-Raphson step is derived. Representative examples suggest that the rate of convergence of the proposed scheme is typically faster than that of the standard Newton-Raphson method.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540110106

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