cluster: Searching for Unique Low Energy Minima of Structures Using a Novel Implementation of a Genetic Algorithm

• Published in: Journal of chemical theory and computation Vol. 10; no. 12; pp. 5729 - 5737
• Main Authors: Kanters, René P. F, Donald, Kelling J
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 09.12.2014
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct500744k

A new flexible implementation of a genetic algorithm for locating unique low energy minima of isomers of clusters is described and tested. The strategy employed can be applied to molecular or atomic clusters and has a flexible input structure so that a system with several different elements can be built up from a set of individual atoms or from fragments made up of groups of atoms. This cluster program is tested on several systems, and the results are compared to computational and experimental data from previous studies. The quality of the algorithm for locating reliably the most competitive low energy structures of an assembly of atoms is examined for strongly bound Si–Li clusters, and ZnF2 clusters, and the more weakly interacting water trimers. The use of the nuclear repulsion energy as a duplication criterion, an increasing population size, and avoiding mutation steps without loss of efficacy are distinguishing features of the program. For the Si–Li clusters, a few new low energy minima are identified in the testing of the algorithm, and our results for the metal fluorides and water show very good agreement with the literature.