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Issue 3, 2005
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Exact exchange and Wilson–Levy correlation: a pragmatic device for studying complex weakly-bonded systems

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Abstract

The Wilson–Levy (WL) correlation functional is used together with Hartree–Fock (HF) theory to evaluate interaction energies at intermediate separations (i.e. around equilibrium separation) for several weakly-bonded systems. The HF+WL approach reproduces binding trends for all complexes studied: selected rare-gas dimers, isomers of the methane dimer, benzene dimer and naphthalene dimer, and base-pair stacking structures for pyrimidine, cytosine, uracil and guanine dimers. These HF+WL data are contrasted against results obtained from some popular functionals (including B3LYP and PBE), as well as two newly-developed functionals, X3LYP and xPBE. The utility of HF+WL, with reference to exact-exchange (EXX) density-functional theory, is discussed in terms of a suggested EXXWL exchange–correlation functional.

Graphical abstract: Exact exchange and Wilson–Levy correlation: a pragmatic device for studying complex weakly-bonded systems

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Article information


Submitted
08 Oct 2004
Accepted
10 Dec 2004
First published
05 Jan 2005

Phys. Chem. Chem. Phys., 2005,7, 443-451
Article type
Paper

Exact exchange and Wilson–Levy correlation: a pragmatic device for studying complex weakly-bonded systems

T. R. Walsh, Phys. Chem. Chem. Phys., 2005, 7, 443
DOI: 10.1039/B415563G

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