✦ LIBER ✦

Updated Hessian matrix and the restricted step method for locating transition structures

✍ Scribed by Josep Maria Bofill

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 747 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150102

No coin nor oath required. For personal study only.

✦ Synopsis

A family of the updated Hessian matrices for locating transition structures is presented. An analysis and improvement of the restricted step algorithm described by Culot et al. is proposed. The efficiency of the latter method is compared with other well-established methods for locating transition structures.

📜 SIMILAR VOLUMES

Analysis of the updated Hessian matrices

Analysis of the updated Hessian matrices for locating transition structures

✍ Josep Maria Bofill; Móanica Comajuan 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 971 KB

We present an analysis of the behavior of different updating Hessian formulas when they are used for the location and optimization of transition structures. The analysis is based on the number of iterations, the minimum of the weighted Euclidean matrix norm, and first-order perturbation theory appli

On the restricted step method coupled wi

On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function

✍ Josep Maria Anglada; Josep Maria Bofill 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 215 KB 👁 2 views

In any optimization using the augmented Hessian technique, the step is not restricted to any length. Since the restriction of the step at each iteration is very important in order to achieve good convergence, we present a coupled method such that the augmented Hessian automatically gives both the ad