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Geometry optimization in Cartesian coordinates: Constrained optimization (1992)

Baker, Jon

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

Journal of Computational Chemistry 13 (1992), S. 240-253

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: An efficient algorithm for constrained geometry optimization in Cartesian coordinates is presented. It incorporates mode-following techniques within both the classical method of Lagrange multipliers and the penalty function method. Both constrained minima and transition states can be located and, unlike the standard Z-matrix using internal coordinates, the desired constraints do not have to be satisfied in the initial structure. The algorithm is as efficient as a Z-matrix optimization while presenting several additional advantages.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540130215

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