Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 85-92 |
| Number of pages | 8 |
| Journal | Journal of Mathematical Chemistry |
| Volume | 25 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jun 1999 |
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