The effective fragment potential: small clusters and radial distribution functions

Heather M Netzloff; Mark S Gordon

doi:10.1063/1.1768511

The effective fragment potential: small clusters and radial distribution functions

J Chem Phys. 2004 Aug 8;121(6):2711-4. doi: 10.1063/1.1768511.

Authors

Heather M Netzloff¹, Mark S Gordon

Affiliation

¹ Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

PMID: 15281872
DOI: 10.1063/1.1768511

Abstract

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 accuracy is assessed by performing EFP molecular dynamics simulations. The resulting radial distribution functions (RDF) suggest that as the underlying quantum method is improved from HF to DFT to MP2, the agreement with the experimental RDF also improves. The MP2-based EFP method yields a RDF that is in excellent agreement with experiment.