GLOBAL OPTIMIZATION OF ATOMIC AND MOLECULAR CLUSTERS USING THE SPACE-FIXED MODIFIED GENETIC ALGORITHM METHOD

A modified genetic algorithm approach has been applied to atomic Ar cl usters and molecular water clusters up to (H2O)(13). Several genetic o perators are discussed which are suitable for real-valued space-fixed atomic coordinates and Euler angles. The performance of these operator s has been systematically investigated. For atomic systems, it is foun d that a mix of operators containing a coordinate-averaging operator i s optimal. For angular coordinates, the situation is less clear. It ap pears that inversion and two-point crossover operators are the best ch oice. (C) 1997 by John Wiley & Sons, Inc.