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Constrained optimization in cartesian coordinates

✍ Scribed by Jon Baker; Doreen Bergeron

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
835 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Modifications are made to a previously published algorithm for constrained optimization in Cartesian coordinates (J. Comp. Chem., 13,240, 1992) to incorporate both fmed and dummy atoms. Standard distance and angle constraints can now be specified with respect to dummy atoms, greatly extending the range of constraints that can be handled. Fixed atoms can be eliminated from the optimization space and so there is no need to calculate their gradients resulting in potentially significant savings of CPU time in ab initio computations. Several examples illustrate the range and versatility of the modified algorithm. 0 1993 by John Wiley & Sons, Inc.

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