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Keld L. Bak

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

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Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies : Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons. / Falden, Heidi H.; Falster-Hansen, Kasper R.; Bak, Keld L.; Rettrup, Sten; Sauer, Stephan P. A.

In: The Journal of Physical Chemistry Letters, Vol. 113, No. 43, 29.10.2009, p. 11995-12012.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperReviewResearchpeer-review

Harvard

Falden, HH, Falster-Hansen, KR, Bak, KL, Rettrup, S & Sauer, SPA 2009, 'Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons', The Journal of Physical Chemistry Letters, vol. 113, no. 43, pp. 11995-12012. https://doi.org/10.1021/jp9037123

APA

Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S., & Sauer, S. P. A. (2009). Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry Letters, 113(43), 11995-12012. https://doi.org/10.1021/jp9037123

CBE

MLA

Vancouver

Author

Falden, Heidi H. ; Falster-Hansen, Kasper R. ; Bak, Keld L. ; Rettrup, Sten ; Sauer, Stephan P. A. / Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies : Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons. In: The Journal of Physical Chemistry Letters. 2009 ; Vol. 113, No. 43. pp. 11995-12012.

Bibtex

@article{3225b90bf71047ab92453e02cca5f92a,
title = "Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons",
abstract = "The performance of the six second order linear response methods RPA(D), SOPPA, SOPPA(CCSD), CIS(D), CC2, and CCSD, which include either noniterative or iterative doubles contributions, has been studied in calculations of vertical excitation energies. The benchmark set consisted of 39 valence and 76 Rydberg states of benzene and five polycyclic aromatic hydrocarbons. As reference values we have used the results of the corresponding calculations with the third order method CCSDR(3), which includes noniterative triples contributions. In addition we have also carried out equivalent calculations at the level of the random phase approximation as well as with the configuration interaction singles and multireference configuration interaction singles and doubles methods.",
keywords = "EQUATION-OF-MOTION, COUPLED-CLUSTER METHODS, FULL CONFIGURATION-INTERACTION, POLARIZATION PROPAGATOR APPROXIMATION, SINGLET EXCITED-STATES, THE-IDENTITY APPROXIMATION, LINEAR-RESPONSE THEORY, SELF-CONSISTENT-FIELD, AB-INITIO CALCULATION, ROTATIONAL G-FACTOR",
author = "Falden, {Heidi H.} and Falster-Hansen, {Kasper R.} and Bak, {Keld L.} and Sten Rettrup and Sauer, {Stephan P. A.}",
year = "2009",
month = "10",
day = "29",
doi = "10.1021/jp9037123",
language = "English",
volume = "113",
pages = "11995--12012",
journal = "The Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "43",

}

RIS

TY - JOUR

T1 - Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies

T2 - Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

AU - Falden, Heidi H.

AU - Falster-Hansen, Kasper R.

AU - Bak, Keld L.

AU - Rettrup, Sten

AU - Sauer, Stephan P. A.

PY - 2009/10/29

Y1 - 2009/10/29

N2 - The performance of the six second order linear response methods RPA(D), SOPPA, SOPPA(CCSD), CIS(D), CC2, and CCSD, which include either noniterative or iterative doubles contributions, has been studied in calculations of vertical excitation energies. The benchmark set consisted of 39 valence and 76 Rydberg states of benzene and five polycyclic aromatic hydrocarbons. As reference values we have used the results of the corresponding calculations with the third order method CCSDR(3), which includes noniterative triples contributions. In addition we have also carried out equivalent calculations at the level of the random phase approximation as well as with the configuration interaction singles and multireference configuration interaction singles and doubles methods.

AB - The performance of the six second order linear response methods RPA(D), SOPPA, SOPPA(CCSD), CIS(D), CC2, and CCSD, which include either noniterative or iterative doubles contributions, has been studied in calculations of vertical excitation energies. The benchmark set consisted of 39 valence and 76 Rydberg states of benzene and five polycyclic aromatic hydrocarbons. As reference values we have used the results of the corresponding calculations with the third order method CCSDR(3), which includes noniterative triples contributions. In addition we have also carried out equivalent calculations at the level of the random phase approximation as well as with the configuration interaction singles and multireference configuration interaction singles and doubles methods.

KW - EQUATION-OF-MOTION

KW - COUPLED-CLUSTER METHODS

KW - FULL CONFIGURATION-INTERACTION

KW - POLARIZATION PROPAGATOR APPROXIMATION

KW - SINGLET EXCITED-STATES

KW - THE-IDENTITY APPROXIMATION

KW - LINEAR-RESPONSE THEORY

KW - SELF-CONSISTENT-FIELD

KW - AB-INITIO CALCULATION

KW - ROTATIONAL G-FACTOR

U2 - 10.1021/jp9037123

DO - 10.1021/jp9037123

M3 - Review

C2 - 19780572

VL - 113

SP - 11995

EP - 12012

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 43

ER -