Using TD-DFT to rationalize the optical spectra of organic compounds

Speaker: Professor Denis Jacquemin
Institute: Université de Nantes
Country: France
Speaker Link:

Denis Jacquemin

CEISAM, UMR CNRS 6230, 2, rue de la Houssinière, Université de Nantes, France

Video Recording

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During this lecture, I will illustrate the successes and failures of Time-Dependent Density Functional Theory (TD-DFT) in simulating the properties of electronically excited-states, with a specific interest on conjugated organic structures of intertest for dye chemistry. This will start by general explanations on how to perform and analyse TD-DFT calculations for non-experienced users [1-3]. Various advices will be given regarding the selection of basis sets, exchange-correlation functionals and models for modelling solvent effets. The pros and cons of the method will be illustrated. Next, the typical errors of TD-DFT for both 0-0 energies and band shapes will be discussed [4,5]. Single-reference methods representing alternatives to TD-DFT will be briefly discussed in this context, e.g., ADC(2), CC2 and BSE/GW [6]. Finally, I will present applications dedicated to some challenging applications, such as, e.g., cyanine derivatives [7] and excited-state intramolecular proton transfer [8].


[1] D. Jacquemin, C. Adamo, Chem. Soc. Rev. 42 (2013) 845.
[2] D. Jacquemin, C. Adamo, Top. Curr. Chem., 368 (2016) 345.
[3] D. Escudero, A. D. Laurent, D. Jacquemin in Handbook of computational chemistry J. Leszczynski et al. (eds.)
, Springer 2016.
[4] D. Jacquemin, A. Planchat, C. Adamo and B. Mennucci, J. Chem. Theory Comput. 8 (2012) 2359.
[5] F. Santoro, D. Jacquemin, Wires Comp. Mol. Sci. 6 (2016) 460.
[6] D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 11 (2015) 5340.
[7] B. Le Guennic and D. Jacquemin, Acc. Chem. Res. 48 (2015) 530.
[8] C. Azarias, S. Budzak, A. D. Laurent, G. Ulrich, D. Jacquemin, Chem. Sci. 7 (2016) 3763.

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