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Influence of Coulomb-attenuation on exchange-correlation functional quality.

Peach, M.J.G.; Cohen, A.J.; Tozer, D.J.

Authors

M.J.G. Peach

A.J. Cohen



Abstract

The dependence of functional quality on the attenuation parameters—which control the limiting (r12 → 0, ∞) values and the rate of attenuation—is investigated for a Coulomb-attenuated exchange–correlation functional. For the attenuation and functional form considered, satisfaction of an exact long-range condition is detrimental for properties such as atomisation energies and bond lengths, but does improve classical reaction barriers and small molecule electronic excitation energies. The functionals considered can provide high quality valence, Rydberg, intramolecular and asymptotic intermolecular charge transfer (CT) excitations, but none are able to provide a simultaneously optimal description of all classes; CT excitations are not necessarily improved compared to those from conventional functionals. The study highlights the need for further development of Coulomb-attenuated functionals.

Journal Article Type Article
Acceptance Date Aug 2, 2006
Online Publication Date Aug 16, 2006
Publication Date 2006
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 39
Pages 4543-4549
DOI https://doi.org/10.1039/b608553a
Public URL https://durham-repository.worktribe.com/output/1544025