Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
4-2003
Journal or Book Title
Journal of Chemical Physics
Volume
118
Issue
15
First Page
6725
Last Page
6732
DOI
10.1063/1.1559912
Abstract
The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree–Fock (HF) theory. Here, a density functional theory(DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties (multipole moments, polarizabilitytensors, screening parameters, and fitting parameters for the exchange repulsion potential) are recalculated and optimized, using the B3LYP functional. Initial tests for water dimer, small water clusters, and the glycine–water system show good agreement with ab initioand DFT calculations. Several computed properties exhibit marked improvement relative to the Hartree–Fock based method, presumably because the DFT based method includes some dynamic electron correlation through the corresponding functional.
Rights
Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Copyright Date
2003
Language
en
File Format
application/pdf
Recommended Citation
Adamovic, Ivana; Freitag, Mark Alan; and Gordon, Mark S., "Density Functional Theory Based Effective Fragment Potential Method" (2003). Chemistry Publications. 422.
https://lib.dr.iastate.edu/chem_pubs/422
Comments
The following article appeared in Journal of Chemical Physics 118 (2003): 6725, and may be found at doi:10.1063/1.1559912.