ISSN:
0192-8651
Keywords:
geometry optimization
;
constraints
;
delocalized internal coordinates
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Using the recently introduced delocalized internal coordinates, in conjunction with the classical method of Lagrange multipliers, an algorithm for constrained optimization is presented in which the desired constraints do not have to be satisfied in the starting geometry. The method used is related to a previous algorithm by the same author for constrained optimization in Cartesian coordinates [J. Comput. Chem., 13, 240 (1992)], but is simpler and far more efficient. Any internal (distance or angle/torsion) constraint can be imposed between any atoms 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
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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