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Assessment of the ωB97 family for excited-state calculations

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Abstract

We benchmark three recently proposed range-separated hybrids, namely ωB97, ωB97X and ωB97XD in the framework of time-dependent density functional theory simulations of electronic absorption spectra. Comparisons are made with both theoretical estimates obtained by highly correlated approaches and experimental wavelengths of maximal absorption measured for important classes of \(\pi \rightarrow \pi^\ast\) and \(n \rightarrow \pi^\ast\) chromogens. The amplitude of the errors induced by the lack of vibronic coupling in our computational model is also evaluated for five dyes. The performances of the ωB97 group are systematically compared to the results of other global and range-separated hybrids. It turns out that ωB97XD provides, in general, more accurate estimates than ωB97X and ωB97.

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Acknowledgments

DJ and EAP thank the Belgian National Fund for Scientific Research for their research associate and senior research associate positions, respectively. Several calculations have been performed on the Interuniversity Scientific Computing Facility (ISCF), installed at the Facultés Universitaires Notre-Dame de la Paix (Namur, Belgium), for which the authors gratefully acknowledge the financial support of the FNRS-FRFC and the “Loterie Nationale” for the convention number 2.4578.02 and of the FUNDP. The collaboration between the Belgian and French groups is supported by the Wallonie-Bruxelles International, the Fonds de la Recherche Scientfique, the Ministère Français des Affaires étragères et européennes, the Ministère de l’Enseignement supérieur et de la Recherche in the framework of Hubert Curien Partnership.

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  1. Denis Jacquemin

    Present address: Laboratoire CEISAM-UMR 6230, 2 Rue de la Houssiniére, BP 92208, 44322, Nantes Cedex 3, France

Authors and Affiliations

  1. Groupe de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, Rue de Bruxelles, 61, 5000, Namur, Belgium

    Denis Jacquemin & Eric A. Perpète

  2. Ecole Nationale Supérieure de Chimie de Paris, Laboratoire Electrochimie et Chimie Analytique, UMR CNRS-ENSCP No. 7575, 11, Rue Pierre et Marie Curie, 75321, Paris Cedex 05, France

    Ilaria Ciofini & Carlo Adamo

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  1. Denis Jacquemin
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  2. Eric A. Perpète
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Correspondence to Denis Jacquemin or Carlo Adamo.

Electronic supplementary material

Tables with all transition energies for both the VT and VE sets, as well as experimental references. Below is the link to the electronic supplementary material.

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Jacquemin, D., Perpète, E.A., Ciofini, I. et al. Assessment of the ωB97 family for excited-state calculations. Theor Chem Acc 128, 127–136 (2011). https://doi.org/10.1007/s00214-010-0783-x

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