Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
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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
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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
C2 - 38775243
VL - 160
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
IS - 20
M1 - 204102
ER -
ID: 390584669