TD-DFT benchmarks: A review

Authors

  • Adèle D. Laurent,

    1. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44322 Nantes Cedex 3, France
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  • Denis Jacquemin

    Corresponding author
    1. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44322 Nantes Cedex 3, France
    2. Institut Universitaire de France, F-75005 Paris Cedex 05, France
    • Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France. E-mail: Denis.Jacquemin@univ-nantes.fr

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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. © 2013 Wiley Periodicals, Inc.

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