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Geometry optimization in semiempirical SCF-MO-CI calculations

✍ Scribed by T. Pötter; M. Klessinger

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
408 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

It is shown that up to 50% of the computer time needed for geometry optimization on the (semiempirical) CI level by means of gradients calculated as finite differences can be saved by using “corrected noncentral gradients” in combination with a judiciously chosen first estimate of the Hessian in order to assure fast convergence of the procedure.

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