The effective fragment potential: Small clusters and radial distribution functions
نویسندگان
چکیده
منابع مشابه
The effective fragment potential: small clusters and radial distribution functions.
The effective fragment potential (EFP) method for treating solvent effects provides relative energies and structures that are in excellent agreement with the analogous fully quantum [i.e., Hartree-Fock (HF), density functional theory (DFT), and second order perturbation theory (MP2)] results for small water clusters. The ability of the method to predict bulk water properties with a comparable a...
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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...
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Simulated annealing methods have been used with the effective fragment potential to locate the lowest energy structures for the water clusters (H2O)n with n=6, 8, 10, 12, 14, 16, 18, and 20. The most successful method uses a local minimization on each Monte Carlo step. The effective fragment potential method yielded interaction energies in excellent agreement with those calculated at the ab ini...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2004
ISSN: 0021-9606
DOI: 10.1063/1.1768511