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Assessment of a Coulomb-attenuated exchange-correlation energy functional

Peach, M.J.G.; Helgaker, T.; Salek, P.; Keal, T.W.; Lutnaes, O.B.; Tozer, D.J.; Handy, N.C.

Authors

M.J.G. Peach

T. Helgaker

P. Salek

T.W. Keal

O.B. Lutnaes

N.C. Handy



Abstract

The recently proposed CAM-B3LYP exchange–correlation energy functional, based on a partitioning of the r−112 operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties. Rydberg and charge transfer excitation energies and static electronic polarisabilities are notably improved over the standard B3LYP functional; classical reaction barriers also improve. Ionisation potentials, bond lengths, NMR shielding constants and indirect spin–spin coupling constants are comparable with the two functionals. CAM-B3LYP atomisation energies and diatomic harmonic vibrational wavenumbers are less accurate than those of B3LYP. Future research directions are outlined.

Journal Article Type Article
Acceptance Date Oct 10, 2015
Online Publication Date Nov 15, 2005
Publication Date 2005
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 8
Issue 5
Pages 558-562
DOI https://doi.org/10.1039/b511865d
Public URL https://durham-repository.worktribe.com/output/1575351