Quadratic steepest descent on potential energy surfaces. II. Reaction path following without analytic Hessians

Journal Article · Fri Oct 01 00:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.465995· OSTI ID:6236097

Sun, J; Ruedenberg, K ^[1]

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1. Ames Laboratory, U.S. Department of Energy, and Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

A second order method is developed for determining steepest descent lines of potential energy surfaces by following steepest curves of successive local quadratic surface approximations. The basic principle is similar to that of a previously developed method where, however, the availability of analytically calculated exact Hessians was assumed wherever needed. By contrast, only the analytically calculated exact values of the energy and its gradient are used here and this difference entails marked changes in strategy. Applications to the Gonzalez--Schlegel and the Mueller--Brown surfaces show that the method compares favorably with existing methods.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6236097
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 99:7; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CHEMICAL REACTIONS
COORDINATES
DIFFERENTIAL EQUATIONS
ENERGY
EQUATIONS
MODIFICATIONS
POTENTIAL ENERGY
USES