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DFT performance in the IQA energy partition of small water clusters

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Abstract

This paper addresses an assessment of the performance of a large set of exchange-correlation functionals in the description of hydrogen bonding within the interacting quantum atoms (IQA) energy partition. Specifically, we performed IQA analyses over a series of small water clusters \((\hbox {H}_{2}\hbox {O})_{{n}}\) with \(n \le 6\). Apart from LDA-like approximations, all the considered families of exchange-correlation functionals (GGA, meta-GGA, and hybrid) reproduce the trends associated with hydrogen bond non-additive effects computed with reference Møller–Plesset and coupled cluster wave functions. In other words, the IQA energy partition together with most of the functionals addressed herein produce good results concerning the study of non-additivity in hydrogen bonds at a reduced cost as compared with correlated wave functions approximations. These conditions might be further exploited in the examination of larger hydrogen-bonded complexes.

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Acknowledgements

We thank the Spanish MINECO, Grant MICINN PGC2018-095953-B-l00, the FICyt, Grant IDI-2018-000177 and the European Union FEDER funds for financial support. F. J.-G. gratefully acknowledge financial support from the Spanish MINECO, Grant BES-2016-076986. T.R.R. acknowledges financial support from CONACyT/Mexico (Grant 253776).

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Authors and Affiliations

  1. Department of Physical and Analytical Chemistry, Universidad de Oviedo, Oviedo, Asturias, Spain

    Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Ángel Martín Pendás & José Manuel Guevara-Vela

  2. Institute of Chemistry, National Autonomous University of Mexico, Circuito Exterior, Ciudad Universitaria, Delegación Coyoacán, C.P. 04510, Mexico City, Mexico

    Tomás Rocha-Rinza

Authors
  1. Fernando Jiménez-Grávalos
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  2. José Luis Casals-Sainz
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  3. Evelio Francisco
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  4. Tomás Rocha-Rinza
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  5. Ángel Martín Pendás
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  6. José Manuel Guevara-Vela
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Correspondence to José Manuel Guevara-Vela.

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Jiménez-Grávalos, F., Casals-Sainz, J.L., Francisco, E. et al. DFT performance in the IQA energy partition of small water clusters. Theor Chem Acc 139, 5 (2020). https://doi.org/10.1007/s00214-019-2514-2

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