Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies

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Standard

Non-iterative doubles corrections to the random phase and higher random phase approximations : singlet and triplet excitation energies. / Haase, Pi Ariane Bresling; Faber, Rasmus; Provasi, Patricio F.; Sauer, Stephan P. A.

I: Journal of Computational Chemistry, Bind 41, Nr. 1, 05.01.2020, s. 43-55.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Haase, PAB, Faber, R, Provasi, PF & Sauer, SPA 2020, 'Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies', Journal of Computational Chemistry, bind 41, nr. 1, s. 43-55. https://doi.org/10.1002/jcc.26074

APA

Haase, P. A. B., Faber, R., Provasi, P. F., & Sauer, S. P. A. (2020). Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies. Journal of Computational Chemistry, 41(1), 43-55. https://doi.org/10.1002/jcc.26074

Vancouver

Haase PAB, Faber R, Provasi PF, Sauer SPA. Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies. Journal of Computational Chemistry. 2020 jan 5;41(1):43-55. https://doi.org/10.1002/jcc.26074

Author

Haase, Pi Ariane Bresling ; Faber, Rasmus ; Provasi, Patricio F. ; Sauer, Stephan P. A. / Non-iterative doubles corrections to the random phase and higher random phase approximations : singlet and triplet excitation energies. I: Journal of Computational Chemistry. 2020 ; Bind 41, Nr. 1. s. 43-55.

Bibtex

@article{8f565c5fcf5044678837b241b81a5aa7,
title = "Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies",
abstract = "The second-order non-iterative doubles corrected RPA method (RPA(D)) has been extended to triplet excitation energies and the doubles corrected HRPA method (HRPA(D)) as well as a shifted version (s-HRPA(D)) for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the SOPPA and the CC3 methods. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The new methods approach the accuracy of the SOPPA method while using only 10 - 60{\%} of the calculation time.",
keywords = "Faculty of Science, RPA(D), HRPA(D), Excitation Energy, SOPPA, Quantum Chemistry, Computational Chemistry",
author = "Haase, {Pi Ariane Bresling} and Rasmus Faber and Provasi, {Patricio F.} and Sauer, {Stephan P. A.}",
year = "2020",
month = "1",
day = "5",
doi = "10.1002/jcc.26074",
language = "English",
volume = "41",
pages = "43--55",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "1",

}

RIS

TY - JOUR

T1 - Non-iterative doubles corrections to the random phase and higher random phase approximations

T2 - singlet and triplet excitation energies

AU - Haase, Pi Ariane Bresling

AU - Faber, Rasmus

AU - Provasi, Patricio F.

AU - Sauer, Stephan P. A.

PY - 2020/1/5

Y1 - 2020/1/5

N2 - The second-order non-iterative doubles corrected RPA method (RPA(D)) has been extended to triplet excitation energies and the doubles corrected HRPA method (HRPA(D)) as well as a shifted version (s-HRPA(D)) for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the SOPPA and the CC3 methods. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The new methods approach the accuracy of the SOPPA method while using only 10 - 60% of the calculation time.

AB - The second-order non-iterative doubles corrected RPA method (RPA(D)) has been extended to triplet excitation energies and the doubles corrected HRPA method (HRPA(D)) as well as a shifted version (s-HRPA(D)) for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the SOPPA and the CC3 methods. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The new methods approach the accuracy of the SOPPA method while using only 10 - 60% of the calculation time.

KW - Faculty of Science

KW - RPA(D)

KW - HRPA(D)

KW - Excitation Energy

KW - SOPPA

KW - Quantum Chemistry

KW - Computational Chemistry

U2 - 10.1002/jcc.26074

DO - 10.1002/jcc.26074

M3 - Journal article

C2 - 31576598

VL - 41

SP - 43

EP - 55

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 1

ER -

ID: 226735835