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Analysis of the updated Hessian matrices for locating transition structures

✍ Scribed by Josep Maria Bofill; Móanica Comajuan

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
971 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

We present an analysis of the behavior of different updating Hessian formulas when they are used for the location and optimization of transition structures. The analysis is based on the number of iterations, the minimum of the weighted Euclidean matrix norm, and first-order perturbation theory applied to each type of Hessian correction. Finally, we give a derivation of a family of updated Hessians from the variational method proposed by Greenstadt. We conclude that the proposed family of updated Hessians is useful for the optimization of transition structures.

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