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 clusters and molecular water clusters up to (H2O)13. Several genetic operators are discussed which are suitable for real-valued space-fixed atomic coordinates and Euler angles. The performance of these operators has been systematically investigated. For atomic systems, it is found that a mix of operators containing a coordinate-averaging operator is optimal. For angular coordinates, the situation is less clear. It appears that inversion and two-point crossover operators are the best choice.