A quasi-Newton algorithm for first-odrer saddle-point location

[en] A new algorithm for the location of a transition-state structure on an energy hypersurface is proposed. The method is compared to three other quasi-Newton step calculations available in literature. Numerical results derived from several examples are compared to those obtained by the two algorithms implemented in the Gaussian package.

Research Center/Unit :

CIP - Centre d'Ingénierie des Protéines - ULiège

Disciplines :

Mathematics

Author, co-author :

Culot, Patrick; Université de Liège - ULiège > Centre d'ingénieries des protéines

Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines

Nguyen, Van Hen; Facultés Universitaires Notre-Dame de la Paix - Namur - FUNDP > Département des mathématiques

Ghuysen, Jean-Marie ; Université de Liège - ULiège > Centre d'ingénierie des protéines

Language :

English

Title :

A quasi-Newton algorithm for first-odrer saddle-point location

Publication date :

1992

Journal title :

Theoretica Chimica Acta

ISSN :

0040-5744

Publisher :

Springer, Berlin, Germany

Volume :

Pages :

189-205

Funders :

IAP
F.R.S.-FNRS - Fonds de la Recherche Scientifique

Available on ORBi :

since 02 January 2010

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