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Adèle D. Laurent and Denis Jacquemin TD-DFT benchmarks: A review International Journal of Quantum Chemistry 113

Article first published online: 9 APR 2013 | DOI: 10.1002/qua.24438

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Time-dependent density functional theory has become the most widely used tool to investigate excited state properties. However, the selection of an adequate exchange-correlation functional remains a major issue. In this review, the results obtained through recent benchmarks are summarized and several properties considered: vertical and adiabatic transition energies, dipoles, geometries, oscillator strengths, and vibrational signatures. The review concludes with a set of general guidelines for active practitioners.

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