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Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions
Abstract
The calculation of transition energies for electronically excited states remains a challenge in quantum chemistry, for which time-dependent density functional theory (TD-DFT) is often viewed as a balanced (computational effort/obtained accuracy) technique. In this study, we benchmark 34 DFT functionals in the specific framework of TD-DFT calculations for singlet-triplet transitions. The results are compared to accurate wave function data reported for the same set of 63 excited-states, and it turns out that, within the selected TD-DFT framework, BMK and M06-2X emerge as the most efficient hybrids. This investigation clearly illustrates that the conclusions drawn for singlet excited states do not necessarily hold for triplet states, even for similar molecular structures.
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Citations
Cites
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Self-citationInfluence of Triplet Instabilities in TDDFT
Peach, M. J. G., Williamson, M. J., & Tozer, D. J. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200651r · Cited by 384
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- Jacquemin, D., Perpète, E. A., Ciofini, I., & Adamo, C.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-04-14
- Volume
- 6
- Issue
- 5
- Pages
- 1532-1537
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2026102006
- Cited by
- 227
- References
- 1
- FWCI
- 13.10
- Type
- journal article
- Language
- en
- Open access
- closed
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