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TD-DFT benchmarks: A review

Abstract : 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 exchange-correlation 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. (c) 2013 Wiley Periodicals, Inc.
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https://hal.archives-ouvertes.fr/hal-01389026
Contributor : Adèle LAURENT Connect in order to contact the contributor
Submitted on : Thursday, October 27, 2016 - 7:27:32 PM
Last modification on : Friday, November 25, 2022 - 4:09:13 AM

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Adele D. Laurent, Denis Jacquemin. TD-DFT benchmarks: A review. International Journal of Quantum Chemistry, 2013, 113 (17), pp.2019-2039. ⟨10.1002/qua.24438⟩. ⟨hal-01389026⟩

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