Crossref journal-article
Wiley
Journal of Computational Chemistry (311)
Abstract

AbstractEvaluation of the electrostatic energy within the effective fragment potential (EFP) method is presented. The performance of two variants of the distributed multipole analysis (DMA) together with two different models for estimating the charge penetration energies was studied using six homonuclear dimers. The importance of damping the higher order multipole terms, i.e. charge dipole, was also investigated. Damping corrections recover more than 70% of the charge penetration energy in all dimers, whereas higher order damping introduces only minor improvement. Electrostatic energies calculated by the numerical DMA are less accurate than those calculated by the analytic DMA. Analysis of bonding in the benzene dimer shows that EFP with inclusion of the electrostatic damping term performs very well compared to the high‐level coupled cluster singles, doubles, and perturbative triples method. The largest error of 0.4 kcal/mol occurs for the sandwich dimer configuration. This error is about half the size of the corresponding error in second order perturbation theory. Thus, EFP in the current implementation is an accurate and computationally inexpensive method for calculating interaction energies in weakly bonded molecular complexes. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 276–291, 2007

Bibliography

Slipchenko, L. V., & Gordon, M. S. (2006). Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. Journal of Computational Chemistry, 28(1), 276–291. Portico.

Authors 2
  1. Lyudmila V. Slipchenko (first)
  2. Mark S. Gordon (additional)
Dates
Type When
Created 18 years, 8 months ago (Dec. 1, 2006, 3:47 p.m.)
Deposited 1 year, 6 months ago (Feb. 8, 2024, 12:34 p.m.)
Indexed 11 months, 2 weeks ago (Sept. 12, 2024, 1:56 p.m.)
Issued 18 years, 8 months ago (Dec. 1, 2006)
Published 18 years, 8 months ago (Dec. 1, 2006)
Published Online 18 years, 8 months ago (Dec. 1, 2006)
Published Print 18 years, 7 months ago (Jan. 15, 2007)
Funders 0

None

@article{Slipchenko_2006, title={Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer}, volume={28}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20520}, DOI={10.1002/jcc.20520}, number={1}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Slipchenko, Lyudmila V. and Gordon, Mark S.}, year={2006}, month=dec, pages={276–291} }