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On the triplet instability in TDDFT

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On the triplet instability in TDDFT. / Peach, Michael; Tozer, David J.; Warner, Neil.

In: Molecular Physics, Vol. 111, No. 9-11, 2013, p. 1271-1274.

Research output: Contribution to journalJournal article

Harvard

Peach, M, Tozer, DJ & Warner, N 2013, 'On the triplet instability in TDDFT', Molecular Physics, vol. 111, no. 9-11, pp. 1271-1274. https://doi.org/10.1080/00268976.2013.777481

APA

Peach, M., Tozer, D. J., & Warner, N. (2013). On the triplet instability in TDDFT. Molecular Physics, 111(9-11), 1271-1274. https://doi.org/10.1080/00268976.2013.777481

Vancouver

Peach M, Tozer DJ, Warner N. On the triplet instability in TDDFT. Molecular Physics. 2013;111(9-11):1271-1274. https://doi.org/10.1080/00268976.2013.777481

Author

Peach, Michael ; Tozer, David J. ; Warner, Neil. / On the triplet instability in TDDFT. In: Molecular Physics. 2013 ; Vol. 111, No. 9-11. pp. 1271-1274.

Bibtex

@article{a7d431cb0f9a45d3a127f5d825ee3781,
title = "On the triplet instability in TDDFT",
abstract = "The utility of a Hartree–Fock triplet stability threshold, for identifying time-dependent density functional theory triplet excitations for which the inclusion of exact orbital exchange is detrimental, is illustrated for a benchmark set of 63 excitations in 20 organic molecules. Following earlier spin–spin coupling observations that suggest a relatively small triplet instability problem, the accuracy of triplet excitation energies from the B97-2 hybrid functional is also quantified. As anticipated, the results are relatively accurate and this is readily understood in terms of the stabilities. Application of the Tamm–Dancoff approximation dramatically improves all the triplet excitation energies corresponding to low stabilities, whilst also providing a modest improvement in the corresponding singlet states.",
keywords = "density functional theorygs, triplet instabilities, TDDFT, spin–spin couplings",
author = "Michael Peach and Tozer, {David J.} and Neil Warner",
year = "2013",
doi = "10.1080/00268976.2013.777481",
language = "English",
volume = "111",
pages = "1271--1274",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "9-11",

}

RIS

TY - JOUR

T1 - On the triplet instability in TDDFT

AU - Peach, Michael

AU - Tozer, David J.

AU - Warner, Neil

PY - 2013

Y1 - 2013

N2 - The utility of a Hartree–Fock triplet stability threshold, for identifying time-dependent density functional theory triplet excitations for which the inclusion of exact orbital exchange is detrimental, is illustrated for a benchmark set of 63 excitations in 20 organic molecules. Following earlier spin–spin coupling observations that suggest a relatively small triplet instability problem, the accuracy of triplet excitation energies from the B97-2 hybrid functional is also quantified. As anticipated, the results are relatively accurate and this is readily understood in terms of the stabilities. Application of the Tamm–Dancoff approximation dramatically improves all the triplet excitation energies corresponding to low stabilities, whilst also providing a modest improvement in the corresponding singlet states.

AB - The utility of a Hartree–Fock triplet stability threshold, for identifying time-dependent density functional theory triplet excitations for which the inclusion of exact orbital exchange is detrimental, is illustrated for a benchmark set of 63 excitations in 20 organic molecules. Following earlier spin–spin coupling observations that suggest a relatively small triplet instability problem, the accuracy of triplet excitation energies from the B97-2 hybrid functional is also quantified. As anticipated, the results are relatively accurate and this is readily understood in terms of the stabilities. Application of the Tamm–Dancoff approximation dramatically improves all the triplet excitation energies corresponding to low stabilities, whilst also providing a modest improvement in the corresponding singlet states.

KW - density functional theorygs

KW - triplet instabilities

KW - TDDFT

KW - spin–spin couplings

U2 - 10.1080/00268976.2013.777481

DO - 10.1080/00268976.2013.777481

M3 - Journal article

VL - 111

SP - 1271

EP - 1274

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 9-11

ER -