The effective fragment potential: Small clusters and radial distribution functions | Zendy

Heather M. Netzloff | Zendy; Mark S. Gordon | Zendy

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The effective fragment potential: Small clusters and radial distribution functions

Author(s) -

Heather M. Netzloff,

Mark S. Gordon

Publication year - 2004

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1768511

Subject(s) - perturbation theory (quantum mechanics) , density functional theory , radial distribution function , quantum , molecular dynamics , fragment (logic) , chemistry , molecular physics , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , algorithm

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.

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