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Non-parametrized functionals with empirical dispersion corrections: A happy match?

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Abstract

The performances of two parametrized functionals (namely B3LYP and B2PYLP) have been compared with those of two non-parametrized functionals (PBE0 and PBE0-DH) on a relatively large benchmark set when three different types of dispersion corrections are applied [namely the D2, D3 and D3(BJ) models]. Globally, the MAD computed using non-parametrized functionals decreases when adding dispersion terms although the accuracy not necessarily increases with the complexity of the model of dispersion correction used. In particular, the D2 correction is found to improve the performances of both PBE0 and PBE0-DH, while no systematic improvement is observed going from D2 to D3 or D3(BJ) corrections. Indeed when including dispersion, the number of sets for which PBE0-DH is the best performing functional decreases at the benefit of B2PLYP. Overall, our results clearly show that inclusion of dispersion corrections is more beneficial to parametrized double-hybrid functionals than to non-parametrized ones. The same conclusions globally hold for the corresponding global hybrids, showing that the marriage between non-parametrized functionals and empirical corrections may be a difficult deal.

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Acknowledgments

This work was funded by the ANR agency under the Project DinfDFT ANR 2010 BLANC n. 0425.

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Authors and Affiliations

  1. Institut de Recherche de Chimie Paris, PSL Research University CNRS – Chimie ParisTech, 11 Rue Pierre et Marie Curie, 75005, Paris, France

    Diane Bousquet, Eric Brémond, Ilaria Ciofini & Carlo Adamo

  2. D3 Department, Italian Institute of Technology, Via Morego 30, 16163, Genoa, Italy

    Eric Brémond & Carlo Adamo

  3. Departamento de Química-Física, Universidad de Alicante, 03080, Alicante, Spain

    Juan C. Sancho-García

  4. Institut Universitaire de France, 103 Boulevard Saint Michel, 75005, Paris, France

    Carlo Adamo

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  1. Diane Bousquet
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  2. Eric Brémond
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  3. Juan C. Sancho-García
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  4. Ilaria Ciofini
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Correspondence to Carlo Adamo.

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Supporting Information Available: Computed MADs and RMSDs over the different subsets, and rare gas dimer potential energy surfaces (PDF 836 kb)

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Bousquet, D., Brémond, E., Sancho-García, J.C. et al. Non-parametrized functionals with empirical dispersion corrections: A happy match?. Theor Chem Acc 134, 1602 (2015). https://doi.org/10.1007/s00214-014-1602-6

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