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Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
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UNSPECIFIED (2005) Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (3). pp. 443-451. doi:10.1039/b415563g ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b415563g
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.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
| Publisher: | ROYAL SOC CHEMISTRY | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 2005 | ||||
| Dates: |
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| Volume: | 7 | ||||
| Number: | 3 | ||||
| Number of Pages: | 9 | ||||
| Page Range: | pp. 443-451 | ||||
| DOI: | 10.1039/b415563g | ||||
| Publication Status: | Published |
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