Premium
Updated Hessian matrix and the restricted step method for locating transition structures
Author(s) -
Bofill Josep Maria
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150102
Subject(s) - hessian matrix , transition (genetics) , stochastic matrix , quasi newton method , algorithm , matrix (chemical analysis) , hessian equation , computer science , mathematics , mathematical optimization , chemistry , physics , newton's method , mathematical analysis , quantum mechanics , machine learning , biochemistry , chromatography , nonlinear system , markov chain , first order partial differential equation , partial differential equation , gene
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. © 1994 by John Wiley & Sons, Inc.