Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866918145937113088 |
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| author | Fuglsbjerg, Juliane H. Nagy, Dániel Jensen, Hans Jørgen Aa. Sauer, Stephan P. A. |
| author_facet | Fuglsbjerg, Juliane H. Nagy, Dániel Jensen, Hans Jørgen Aa. Sauer, Stephan P. A. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_06101 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies Fuglsbjerg, Juliane H. Nagy, Dániel Jensen, Hans Jørgen Aa. Sauer, Stephan P. A. Chemical Physics 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. |
| title | Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.06101 |