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The calculations of excited-state properties with Time-Dependent Density Functional Theory

Abstract : In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT) has become a popular tool for computing the signatures of electronically excited states, and more specifically, the properties directly related to the optical (absorption and emission) spectra of molecules. We discuss the properties that can be obtained with widely available programs as well as how to account for the environmental effects (solvent and surfaces) and present recent applications in these fields. We next expose the transformation of the TD-DFT results into chemically intuitive parameters (colours as well as charge-transfer distances). Eventually, the non-specialised reader will find a series of advices and warnings necessary to perform her/his first TD-DFT calculations.
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https://hal.archives-ouvertes.fr/hal-02142482
Contributor : Jean Michel Bouler <>
Submitted on : Tuesday, May 28, 2019 - 4:18:19 PM
Last modification on : Thursday, September 16, 2021 - 11:47:55 AM

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Carlo Adamo, Denis Jacquemin. The calculations of excited-state properties with Time-Dependent Density Functional Theory. Chemical Society Reviews, 2013, 42 (3), pp.845-856. ⟨10.1039/c2cs35394f⟩. ⟨hal-02142482⟩

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