GENETIC ALGORITHMS - A ROBUST SCHEME FOR GEOMETRY OPTIMIZATIONS AND GLOBAL MINIMUM STRUCTURE PROBLEMS

A Genetic Algorithm for Geometry Optimizations (GALGO) program has bee n developed to study the efficiency of this method of finding global m inimum structures. Using a semiempirical tight-binding potential, the behavior of different genetic algorithm (GA) operators has been tested for the linear chain isomer of a C-8 cluster. An optimum set of param eters for the GA operators is proposed for this problem and afterward is used to obtain the global minimum structure of rare-gas atomic clus ters of up to 13 atoms using the 12-6 Lennard-Jones interatomic pair p otential. (C) 1995 by John Wiley & Sons, Inc.