Quadratic steepest descent on potential energy surfaces. III. Minima seeking along steepest descent lines

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

DOI:https://doi.org/10.1063/1.465996· OSTI ID:6259762

Sun, J; Ruedenberg, K; Atchity, G J ^[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 simplified quadratic steepest descent method, based on the availability of energies and gradients, is formulated for use in minimum searching. It requires only a fraction of the computational effort needed for the previously developed accurate steepest descent procedures and, typically, involves less work than standard quasi-Newton minimum searches. At the same time, it follows the true steepest descent curves reasonably closely and reaches the closest minima. This is in contrast to quasi-Newton procedures which cannot be relied upon to do so. The performance is documented by applications to a variety of searches on the Mueller--Brown surface.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6259762
• 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
ENERGY
EQUILIBRIUM
MOLECULAR STRUCTURE
OPTIMIZATION
POTENTIAL ENERGY
USES