التفاصيل البيبلوغرافية
| العنوان: |
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies. |
| المؤلفون: |
Fuglsbjerg, Juliane H.1 (AUTHOR) jf@chem.ku.dk, Nagy, Dániel1 (AUTHOR), Jensen, Hans Jørgen Aa.2 (AUTHOR), Sauer, Stephan P. A.1 (AUTHOR) |
| المصدر: |
Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-18. 18p. |
| مصطلحات موضوعية: |
*DENSITY functionals, *DENSITY functional theory, *ELECTRONIC excitation, *REFERENCE values |
| مستخلص: |
In this paper, benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarization propagator approximation (SOPPA) description with a short-range density functional theory 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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
Academic Search Index |