The Effective Fragment Potential: Small Clusters and Radial Distribution Functions
Date
Authors
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
The effective fragment potential (EFP) method for treating solventeffects 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.
Series Number
Journal Issue
Is Version Of
Versions
Series
Academic or Administrative Unit
Type
Comments
The following article appeared in Journal of Chemical Physics 121 (2004): 2711, and may be found at doi:10.1063/1.1768511.