Study of Small Water Clusters Using the Effective Fragment Potential Model

Abstract

The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H2O)n, n = 3−5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree−Fock methodology in the treatment of small water clusters.