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Geometry optimization in Cartesian coordinates: Constrained optimization
Author(s) -
Baker Jon
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130215
Subject(s) - cartesian coordinate system , geometry , computer science , constrained optimization problem , mathematical optimization , orthogonal coordinates , optimization problem , algorithm , mathematics
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.