Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. / Sauer, Stephan P. A.; Pitzner-Frydendahl, Henrik Frank; Buse, Mogens; Jensen, Hans Jørgen Aagaard; Thiel, Walter.

In: Molecular Physics, Vol. 113, No. 13-14, 2015, p. 2026–2045.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Sauer, SPA, Pitzner-Frydendahl, HF, Buse, M, Jensen, HJA & Thiel, W 2015, 'Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths', Molecular Physics, vol. 113, no. 13-14, pp. 2026–2045. https://doi.org/10.1080/00268976.2015.1048320

APA

Sauer, S. P. A., Pitzner-Frydendahl, H. F., Buse, M., Jensen, H. J. A., & Thiel, W. (2015). Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. Molecular Physics, 113(13-14), 2026–2045. https://doi.org/10.1080/00268976.2015.1048320

Vancouver

Sauer SPA, Pitzner-Frydendahl HF, Buse M, Jensen HJA, Thiel W. Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. Molecular Physics. 2015;113(13-14):2026–2045. https://doi.org/10.1080/00268976.2015.1048320

Author

Sauer, Stephan P. A. ; Pitzner-Frydendahl, Henrik Frank ; Buse, Mogens ; Jensen, Hans Jørgen Aagaard ; Thiel, Walter. / Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. In: Molecular Physics. 2015 ; Vol. 113, No. 13-14. pp. 2026–2045.

Bibtex

@article{3a9334d2ccf143caa4ff04a8bb34a92c,
title = "Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths",
abstract = "We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared with corresponding CC3 and CASPT2 results from the literature for both the TZVP and the larger and more diffuse aug-cc-pVTZ basis set. In addition the results with the aug-cc-pVTZ basis set are compared to the theoretical best estimates for this benchmark set. We find that the original SOPPA method gives overall the smallest mean deviations from the reference values and the most consistent results.",
keywords = "Faculty of Science, electronically excited states, Oscillator strengths, second-order polarization propagator methods, SOPPA",
author = "Sauer, {Stephan P. A.} and Pitzner-Frydendahl, {Henrik Frank} and Mogens Buse and Jensen, {Hans J{\o}rgen Aagaard} and Walter Thiel",
year = "2015",
doi = "10.1080/00268976.2015.1048320",
language = "English",
volume = "113",
pages = "2026–2045",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "13-14",

}

RIS

TY - JOUR

T1 - Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

AU - Sauer, Stephan P. A.

AU - Pitzner-Frydendahl, Henrik Frank

AU - Buse, Mogens

AU - Jensen, Hans Jørgen Aagaard

AU - Thiel, Walter

PY - 2015

Y1 - 2015

N2 - We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared with corresponding CC3 and CASPT2 results from the literature for both the TZVP and the larger and more diffuse aug-cc-pVTZ basis set. In addition the results with the aug-cc-pVTZ basis set are compared to the theoretical best estimates for this benchmark set. We find that the original SOPPA method gives overall the smallest mean deviations from the reference values and the most consistent results.

AB - We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared with corresponding CC3 and CASPT2 results from the literature for both the TZVP and the larger and more diffuse aug-cc-pVTZ basis set. In addition the results with the aug-cc-pVTZ basis set are compared to the theoretical best estimates for this benchmark set. We find that the original SOPPA method gives overall the smallest mean deviations from the reference values and the most consistent results.

KW - Faculty of Science

KW - electronically excited states

KW - Oscillator strengths

KW - second-order polarization propagator methods

KW - SOPPA

U2 - 10.1080/00268976.2015.1048320

DO - 10.1080/00268976.2015.1048320

M3 - Journal article

VL - 113

SP - 2026

EP - 2045

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 13-14

ER -

ID: 134800536