A deterministic global optimization approach for molecular structure determination

Costas D. Maranas; Christodoulos A. Floudas

doi:10.1063/1.467236

journal article Jan 15, 1994

A deterministic global optimization approach for molecular structure determination

Costas D. Maranas

Christodoulos A. Floudas

The Journal of Chemical Physics Vol. 100 No. 2 pp. 1247-1261 · AIP Publishing

View at Publisher Save 10.1063/1.467236

Abstract

A deterministic global optimization algorithm is introduced for locating global minimum potential energy molecular conformations. The proposed branch and bound type algorithm attains finite ε-convergence to the global minimum through the successive refinement of converging lower and upper bounds on the solution. These bounds are obtained through a novel convex lowering bounding of the total potential function and the subsequent solution of a series of nonlinear convex optimization problems. The minimization of the total potential energy function is performed on an independent set of internal coordinates involving only dihedral angles. A number of example problems illustrate the proposed approach.

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Details

Published: Jan 15, 1994
Vol/Issue: 100(2)
Pages: 1247-1261

Authors

C

Costas D. Maranas

Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263

C

Christodoulos A. Floudas

Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263

Cite This Article

Costas D. Maranas, Christodoulos A. Floudas (1994). A deterministic global optimization approach for molecular structure determination. The Journal of Chemical Physics, 100(2), 1247-1261. https://doi.org/10.1063/1.467236

A deterministic global optimization approach for molecular structure determination

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