Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2015

Journal or Book Title

Journal of Physical Chemistry A

Volume

119

Issue

21

First Page

5377

Last Page

5385

DOI

10.1021/jp510288k

Abstract

The accuracy of the Hartree–Fock method with an empirical dispersion correction, HF-D3, to model interaction energies and locate constrained minimum geometries is tested against more conventional correlation methods, such as second-order perturbation theory and coupled cluster theory, and against the sophisticated effective fragment potential model. HF-D3 was applied to substituted-benzene dimers in both sandwich and T-shaped configurations and to DNA base pair complexes in both hydrogen bonded and stacked geometries. Overall, HF-D3 is found to be a plausible and cost efficient substitute for higher levels of electronic structure theory, such as MP2, in systems with π–π interactions.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 119 (2015): 5377, doi:10.1021/jp510288k. Copyright 2015 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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