ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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. © 1995 John Wiley & Sons, Inc.
Additional Material:
10 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540161103
Permalink
