ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Third-order optimization methods that require the evaluation of the gradient and initial estimates for the second and third derivatives are described. Update algorithms for the Hessian and the third-derivative tensor are outlined. The direct inversion in the iterative subspace scheme is extended to third order and is combined with the third-order update procedures. For geometry optimization, an approximate third-derivative tensor is constructed from simple empirical formulas. Examples of application to Hartree-Fock geometry optimization problems are given. © 1993 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560450616
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