Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Dokumenter
- arXiv-2401.06101-2004-Fuglsbjerg
Indsendt manuskript, 1,42 MB, PDF-dokument
- JCP24-AR-00207
Accepteret manuskript, 734 KB, PDF-dokument
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.
Originalsprog | Engelsk |
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Artikelnummer | 204102 |
Tidsskrift | The Journal of Chemical Physics |
Vol/bind | 160 |
Antal sider | 18 |
ISSN | 0021-9606 |
DOI | |
Status | Udgivet - 22 maj 2024 |
ID: 390584669