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Constrained optimization in delocalized internal coordinates

✍ Scribed by Baker, Jon

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
248 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 w Ε½ .x coordinates J. Comput. Chem., 13, 240 1992 , but is simpler and far more Ε½ . efficient. Any internal distance or anglertorsion 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.

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