Resum
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 | Anglès |
|---|---|
| Pàgines (de-a) | 85-92 |
| Nombre de pàgines | 8 |
| Revista | Journal of Mathematical Chemistry |
| Volum | 25 |
| Número | 1 |
| DOIs | |
| Estat de la publicació | Data de publicació - de juny 1999 |
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