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Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
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.
History
Journal
Physical chemistry chemical physicsVolume
7Issue
3Pagination
443 - 451Publisher
Royal Society of ChemistryLocation
Cambridge, Eng.Publisher DOI
ISSN
1463-9076eISSN
1463-9084Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
2005, The Owner SocietiesUsage metrics
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No categories selectedKeywords
Base PairingBenzeneCytosineDimerizationGuanineMethaneModels, MolecularModels, TheoreticalNaphthalenesNoble GasesPurinesPyrimidinesUracilScience & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsDENSITY-FUNCTIONAL-THEORYVAN-DER-WAALSCORRECT ASYMPTOTIC-BEHAVIORPOTENTIAL-ENERGY FUNCTIONSGAUSSIAN-BASIS SETSRARE-GAS DIATOMICSAB-INITIOHARTREE-FOCKBASE-STACKINGINTERMOLECULAR POTENTIALS
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