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Constrained optimization in delocalized internal coordinates
Author(s) -
Baker Jon
Publication year - 1997
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/(sici)1096-987x(199706)18:8<1079::aid-jcc12>3.0.co;2-8
Subject(s) - delocalized electron , cartesian coordinate system , constraint (computer aided design) , lagrange multiplier , log polar coordinates , constrained optimization problem , mathematics , torsion (gastropod) , optimization problem , computer science , algorithm , physics , mathematical optimization , geometry , quantum mechanics , medicine , surgery
Using the recently introduced delocalized internal coordinates, inconjunction with the classical method of Lagrange multipliers, an algorithmfor constrained optimization is presented in which the desired constraintsdo not have to be satisfied in the starting geometry. The methodused is related to a previous algorithm by the same author for constrainedoptimization in Cartesian coordinates [ J. Comput. Chem. , 13 , 240 (1992)], but is simpler and far more efficient. Anyinternal (distance or angle/torsion) constraint can be imposed between anyatoms in the system whether or not the atoms involved are formally bonded.Imposed constraints can be satisfied exactly. © 1997 John Wiley &Sons, Inc. J Comput Chem 18 :1079–1095, 1997