GLOMOS (GLobal Optimization of MOlecular Systems) is a homemade code written in Python that includes a set of methodologies to find the global minimum, and the low-lying energy isomers, in clusters and molecular systems. GLOMOS is interfaced to electronic structure codes to evaluate the energy as an objective function and perform local optimizations. Additionally, GLOMOS works with PBS and SLURM as high-performance computing resource managers. Global optimization strategies implemented are stochastic and evolutionary, applied to the search of atomic clusters, assembles of molecular motifs, and rotational isomers. In this code, the user controls the heuristic parameters such as the number of generations, initial test structures, crosses, and mutants. Also, it controls hardware parameters such as the number of processors per calculation, number of simultaneous calculations, and maximum calculation time. On the other hand, the theory level control allows searches at a semi-empirical or DFT level, including vibrational frequencies.

GLOMOS: An efficient global search toolkit for complex molecular systems

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