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Influence of Coulomb-attenuation on exchange-correlation functional quality

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Influence of Coulomb-attenuation on exchange-correlation functional quality. / Peach, Michael J. G.; Cohen, Aron J.; Tozer, David J.
In: Physical Chemistry Chemical Physics, Vol. 8, No. 39, 2006, p. 4543-4549.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Peach, MJG, Cohen, AJ & Tozer, DJ 2006, 'Influence of Coulomb-attenuation on exchange-correlation functional quality', Physical Chemistry Chemical Physics, vol. 8, no. 39, pp. 4543-4549. https://doi.org/10.1039/b608553a

APA

Peach, M. J. G., Cohen, A. J., & Tozer, D. J. (2006). Influence of Coulomb-attenuation on exchange-correlation functional quality. Physical Chemistry Chemical Physics, 8(39), 4543-4549. https://doi.org/10.1039/b608553a

Vancouver

Peach MJG, Cohen AJ, Tozer DJ. Influence of Coulomb-attenuation on exchange-correlation functional quality. Physical Chemistry Chemical Physics. 2006;8(39):4543-4549. doi: 10.1039/b608553a

Author

Peach, Michael J. G. ; Cohen, Aron J. ; Tozer, David J. / Influence of Coulomb-attenuation on exchange-correlation functional quality. In: Physical Chemistry Chemical Physics. 2006 ; Vol. 8, No. 39. pp. 4543-4549.

Bibtex

@article{a4f5b054f02f4de69a080859168e2568,
title = "Influence of Coulomb-attenuation on exchange-correlation functional quality",
abstract = "The dependence of functional quality on the attenuation parameters-which control the limiting (r(12) -> 0, infinity) 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.",
keywords = "BASIS-SETS, RANGE, DER-WAALS INTERACTIONS, ORGANIC-COMPOUNDS, KOHN-SHAM ORBITALS, TRANSFER EXCITED-STATES, AMINOBENZONITRILES, DENSITY FUNCTIONALS, CHARGE-TRANSFER EXCITATIONS, CORRELATION-ENERGY",
author = "Peach, {Michael J. G.} and Cohen, {Aron J.} and Tozer, {David J.}",
year = "2006",
doi = "10.1039/b608553a",
language = "English",
volume = "8",
pages = "4543--4549",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "39",

}

RIS

TY - JOUR

T1 - Influence of Coulomb-attenuation on exchange-correlation functional quality

AU - Peach, Michael J. G.

AU - Cohen, Aron J.

AU - Tozer, David J.

PY - 2006

Y1 - 2006

N2 - The dependence of functional quality on the attenuation parameters-which control the limiting (r(12) -> 0, infinity) 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.

AB - The dependence of functional quality on the attenuation parameters-which control the limiting (r(12) -> 0, infinity) 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.

KW - BASIS-SETS

KW - RANGE

KW - DER-WAALS INTERACTIONS

KW - ORGANIC-COMPOUNDS

KW - KOHN-SHAM ORBITALS

KW - TRANSFER EXCITED-STATES

KW - AMINOBENZONITRILES

KW - DENSITY FUNCTIONALS

KW - CHARGE-TRANSFER EXCITATIONS

KW - CORRELATION-ENERGY

U2 - 10.1039/b608553a

DO - 10.1039/b608553a

M3 - Journal article

VL - 8

SP - 4543

EP - 4549

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 39

ER -