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Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

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Abstract

Aiming to pinpoint an atomic basis set providing accurate transition energies at a minimal computational cost, we investigate the evolution with basis set size of the energy of low-lying excited states in nine representative conjugated dyes with a wide panel of theoretical approaches, namely TD-DFT, SOPPA, ADC(2), CIS(D), CC2, EOM-CCSD, as well as several scaled opposite spin variants, namely SOS-CIS(D), SOS-CIS(D0) and SOS-ADC(2). At the exception of TD-DFT that displays the lowest basis set dependence, it turns out that the changes obtained when increasing the size of the basis set are rather independent of the selected wavefunction model, but strongly change according to the nature of the excited state considered. Reasonable compromises between accuracy and computational burden can be attained with 6-311+G(2d,p) that allows much faster calculations than the typical reference basis set, namely aug-cc-pVTZ, for an average loss of accuracy limited to ca. 0.02 eV.

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Acknowledgments

The authors wish to dedicate this work to Dr. M. Wormit who very kindly helped us for the ADC calculations. They also acknowledge A. Dreuw, D. Escudero and C. Sergentu for fruitful discussions. 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. This research used resources of (1) the GENCI-CINES/IDRIS, (2) CCIPL (Centre de Calcul Intensif des Pays de Loire) and (3) a local Troy cluster.

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Authors and Affiliations

  1. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France

    Adèle D. Laurent, Aymeric Blondel & Denis Jacquemin

  2. Institut Universitaire de France, 103, bd Saint-Michel, 75005, Paris Cedex 05, France

    Denis Jacquemin

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  1. Adèle D. Laurent
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  2. Aymeric Blondel
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  3. Denis Jacquemin
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Correspondence to Denis Jacquemin.

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Supporting Information: Dunning BS tests for 4 and figures for all methods, basis sets and molecules. (420KB) 214_2015_1676_MOESM1_ESM.pdf

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Laurent, A.D., Blondel, A. & Jacquemin, D. Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes. Theor Chem Acc 134, 76 (2015). https://doi.org/10.1007/s00214-015-1676-9

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