Third-order methods for molecular geometry optimizations
| Autor: | S. Vogel, T. H. Fischer, Jürg Hutter, Hans Peter Lüthi |
|---|---|
| Rok vydání: | 1993 |
| Předmět: |
Hessian matrix
Chemistry Condensed Matter Physics Energy minimization Inversion (discrete mathematics) Atomic and Molecular Physics and Optics Third order symbols.namesake Computer Science::Graphics Computational chemistry Simple (abstract algebra) Scheme (mathematics) Tensor (intrinsic definition) symbols Applied mathematics Physical and Theoretical Chemistry Subspace topology |
| Zdroj: | International Journal of Quantum Chemistry. 45:679-688 |
| ISSN: | 0020-7608 |
| DOI: | 10.1002/qua.560450616 |
| Popis: | 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 |
| Databáze: | OpenAIRE |
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