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Issue 21, 2017
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Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

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Abstract

The PBE-QIDH and SOS1-PBE-QIDH double-hybrid density functionals are merged with a pair of dispersion corrections, namely the pairwise additive D3(BJ) and the non-local correlation functional VV10, leading to the corresponding dispersion-corrected models. The parameters adjusting each of the dispersion corrections to the functionals are obtained by fitting to well-established energy datasets (e.g. S130) used as a benchmark, giving rise to functionals spanning covalent and non-covalent binding forces. The application of the models to challenging systems out of the training set, like those comprising the L7 database of large supramolecular complexes, or the S66x8 dataset of stretched and elongated intermolecular distances, reveals the high accuracy of the coupling.

Graphical abstract: Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

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Publication details

The article was received on 01 Feb 2017, accepted on 23 Feb 2017 and first published on 23 Feb 2017


Article type: Paper
DOI: 10.1039/C7CP00709D
Citation: Phys. Chem. Chem. Phys., 2017,19, 13481-13487
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    Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

    J. C. Sancho-García, É. Brémond, M. Savarese, A. J. Pérez-Jiménez and C. Adamo, Phys. Chem. Chem. Phys., 2017, 19, 13481
    DOI: 10.1039/C7CP00709D

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