Computational Molecular Electronic Spectroscopy with TD-DFT

  • Denis Jacquemin
  • Carlo Adamo
Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 368)


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.


Potential Energy Surface Polarizable Continuum Model Reorganization Energy Band Shape Exact Exchange 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



D.J. acknowledges the European Research Council (ERC) and the Région des Pays de la Loire for financial support in the framework of a Starting Grant (Marches – 278845) and a recrutement sur poste stratégique, respectively. The COST-CMTS Action CM1002: COnvergent Distributed Environment for Computational Spectroscopy (CODECS) and its members are acknowledged for many fruitful discussions.


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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  1. 1.CEISAM, UMR CNRS 6230, Université de NantesNantesFrance
  2. 2.Institut Universitaire de FranceParisFrance
  3. 3.IRCP UMR CNRS 8247, ENSCP-Chimie ParisTechParisFrance

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