Resumen
A way to update the Hessian matrix according to the Powell formula is given. With this formula one does not need to store the full Hessian matrix at any iteration. A method to find transition structures, which is a combination of the quasi-Newton-Raphson augmented Hessian algorithm with the proposed Powell update scheme, is also given. The diagonalization of the augmented Hessian matrix is carried out by Lanczos-like methods. In this way, during all the optimization process, one avoids to store full matrices.
| Idioma original | Inglés |
|---|---|
| Páginas (desde-hasta) | 85-92 |
| Número de páginas | 8 |
| Publicación | Journal of Mathematical Chemistry |
| Volumen | 25 |
| N.º | 1 |
| DOI | |
| Estado | Publicada - jun 1999 |
Huella
Profundice en los temas de investigación de 'Another way to implement the Powell formula for updating Hessian matrices related to transition structures'. En conjunto forman una huella única.Citar esto
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