Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

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

Standard

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies. / Fuglsbjerg, Juliane Holst; Nagy, Dániel; Jensen, Hans Jørgen Aagaard; Sauer, Stephan P. A.

In: The Journal of Chemical Physics, Vol. 160, No. 20, 204102, 2024.

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

Harvard

Fuglsbjerg, JH, Nagy, D, Jensen, HJA & Sauer, SPA 2024, 'Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies', The Journal of Chemical Physics, vol. 160, no. 20, 204102. https://doi.org/10.48550/arXiv.2401.06101, https://doi.org/10.1063/5.0197228

APA

Fuglsbjerg, J. H., Nagy, D., Jensen, H. J. A., & Sauer, S. P. A. (2024). Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies. The Journal of Chemical Physics, 160(20), [204102]. https://doi.org/10.48550/arXiv.2401.06101, https://doi.org/10.1063/5.0197228

Vancouver

Fuglsbjerg JH, Nagy D, Jensen HJA, Sauer SPA. Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies. The Journal of Chemical Physics. 2024;160(20). 204102. https://doi.org/10.48550/arXiv.2401.06101, https://doi.org/10.1063/5.0197228

Author

Fuglsbjerg, Juliane Holst ; Nagy, Dániel ; Jensen, Hans Jørgen Aagaard ; Sauer, Stephan P. A. / Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies. In: The Journal of Chemical Physics. 2024 ; Vol. 160, No. 20.

Bibtex

@article{f01d082f5ce142e7ada253db05e7f652,
title = "Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies",
abstract = "In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional theory (srDFT) description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE, and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.",
author = "Fuglsbjerg, {Juliane Holst} and D{\'a}niel Nagy and Jensen, {Hans J{\o}rgen Aagaard} and Sauer, {Stephan P. A.}",
year = "2024",
doi = "10.48550/arXiv.2401.06101",
language = "English",
volume = "160",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "20",

}

RIS

TY - JOUR

T1 - Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

AU - Fuglsbjerg, Juliane Holst

AU - Nagy, Dániel

AU - Jensen, Hans Jørgen Aagaard

AU - Sauer, Stephan P. A.

PY - 2024

Y1 - 2024

N2 - In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional theory (srDFT) description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE, and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.

AB - In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (SOPPA) description with a short-range density functional theory (srDFT) description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE, and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.

U2 - 10.48550/arXiv.2401.06101

DO - 10.48550/arXiv.2401.06101

M3 - Journal article

VL - 160

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204102

ER -

ID: 390584669