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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Scopus citations^®

182

Scopus citations^®
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177

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164

OpenAlex citations

189

Bibliography

McIver J.W., Komornicki A. J Am Chem Soc 1972, 94:2625-2633.
Murrell J.N., Laidler K.J. Trans Faraday Soc 1968, 64:371-377.
Eyring H., Polanyi M. Z Physikal Chem 1931, 12 B:279-311.
Fukui K. Acc Chem Res 1981, 14:363-368.
Schlegel H.B. (1982) Optimization of equilibrium geometries and transition structures. Journal of Computational Chemistry 3:214-218.
Baker J. (1986) An algorithm for the location of transition states. Journal of Computational Chemistry 7:385-395.
Simons J., Jorgensen P., Taylor H., Ozment J. J Phys Chem 1983, 87:2745-2753.
.
Powell M.J.D. Math Prog 1971, 1:26.
Greenstadt J. (1967) On the relative efficiencies of gradient methods. Mathematics of Computation 21:360-367.
Golab J.T., Yeager D.L., Jorgensen P. Chem Phys 1983, 78:175-199.
Fletcher R. Practical methods of optimization, Wiley, NY; 1987.
Banerjee A., Ada N., Simons J., Shepard R. J Phys Chem 1983, 89:52-57.
Nonlinear numerical methods and rational approximation, A., Cuyt, Reidel Publ, Dordrecht; 1988.
Cerjan C.J., Miller W.H. J Chem Phys 1981, 75:2800-2806.
Baker J., Gill P.M.W. (1988) An algorithm for the location of branching points on reaction paths. Journal of Computational Chemistry 9:465-475.
Wiener S.J., Chandra Singh U., Kollman P.A. (1985) Simulation of formamide hydrolysis by hydroxide ion in the gas phase and in aqueous solution. Journal of the American Chemical Society 107:2219-2229.
Alagona G., Scrocco E., Tomasi J. J Am Chem Soc 1975, 97:6976-6983.
Dehareng D., Dive G., Ghuysen J.M. Theoret Chim Acta 1991, 81:281-290.
Jasien P.G., Stevens W.J. J Chem Phys 1986, 84:3271-3277.