A deterministic global optimization approach for molecular structure determination
- 15 January 1994
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (2) , 1247-1261
- https://doi.org/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.Keywords
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