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TD-DFT benchmarks: A review
Open accessAbstract
Time-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules.In this contribution, we review TD-DFT benchmarks that have been performed during the last decade.The aim is often to pinpoint the most accurate or adequate exchangecorrelation functional(s).We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy.In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies.More specific benchmarks (oscillator strengths, excited-state geometries, dipole moments, vibronic shapes, etc.) are summarized as well.
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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
Lin, Z., Kohn, A. W., & Van Voorhis, T. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08292 · Cited by 78
Prospects of quantum computing for molecular sciences
Liu, H., Low, G. H., Steiger, D. S., Häner, T., Reiher, M., & Troyer, M. (2022) · Materials Theory · doi:10.1186/s41313-021-00039-z · Cited by 73
Filho, A. H. D. S., & de Souza, G. L. C. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp02445g · Cited by 43
Metadata
- Authors
- Laurent, A. D., & Jacquemin, D.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2013-04-09
- Volume
- 113
- Issue
- 17
- Pages
- 2019-2039
- ISSN
- 0020-7608 (ISSN-L)
- OpenAlex
- W2026498919
- Cited by
- 1,382
- References
- 224
- FWCI
- 37.18
- Type
- journal article
- Language
- en
- Open access
- bronze
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