Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2009

Journal or Book Title

Journal of Chemical Physics

Volume

131

First Page

1

Last Page

12

DOI

10.1063/1.3156313

Abstract

The effective fragment potential (EFP) method, a model potential for treating solvent effects and other intermolecular interactions, is interfaced with an electronic structure method, the fragment molecular orbital (FMO) method, that is able to retain high accuracy for ab initio calculations on large molecular systems. The accuracy of the total energies in this novel combined FMO/EFP method is assessed by comparisons with the conventional quantum mechanics (QM)/EFP method. The test cases are water clusters, a peptide, and a dianionic protein (treated with full QM and FMO) combined with water clusters (treated with EFP) at the RHF, B3LYP, and MP2 levels of theory. The basis sets employed range from minimal to augmented double zeta plus polarization. The energy differences between FMO/EFP and the conventional QM/EFP methods are within “chemical accuracy” (1 kcal/mol≈4 kJ/mol).

Comments

The following article appeared in Journal of Chemical Physics 131 (2009): 024101, and may be found at doi:10.1063/1.3156313.

Rights

Copyright 2009 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

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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