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Chapitre D'ouvrage Année : 2016

Computational Molecular Electronic Spectroscopy with TD-DFT

Résumé

In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing the optical signatures of molecules, and, more precisely, the absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0-0 energies and vibronic spectra with TD-DFT, and on large applications performed for ``real-life'' structures (organic and inorganic dyes, optimization of charge-transfer structures, rationalization of excited-state proton transfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.

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Chimie
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Dates et versions

hal-02141595 , version 1 (28-05-2019)

Identifiants

Citer

Denis Jacquemin, Carlo Adamo. Computational Molecular Electronic Spectroscopy with TD-DFT. Ferre, N and Filatov, M and HuixRotllant, M. DENSITY-FUNCTIONAL METHODS FOR EXCITED STATES, 368, pp.347-375, 2016, Topics in Current Chemistry-Series, 978-3-319-22081-9; 978-3-319-22080-2. ⟨10.1007/128\_2015\_638⟩. ⟨hal-02141595⟩
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