A simple and efficient dispersion correction to the Hartree–Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error

Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

doi:10.1016/j.bmcl.2015.08.008

Cited by 2 publications

(2 citation statements)

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“…One example is ar ecent publication by Yoshida et al,w ho used gCP for HF/6-31G(d) together with their own dispersion correction to describe the HIV-1p rotease and its potent inhibitor KNI-10033. [75] The good performance of DFT-D3-gCP/DZ and HF-D3-gCP/DZ for noncovalent interactions was already noted in the originalg CP publication. The gCP correction is able to provide ar easonable estimate for the intermolecular BSSE with an error of 10-30 %.…”

Section: Wwwchemistryopenorgmentioning

confidence: 77%

“…Note, that in general, the gCP scheme can be combined with any dispersion correction. One example is a recent publication by Yoshida et al., who used gCP for HF/6‐31G(d) together with their own dispersion correction to describe the HIV‐1 protease and its potent inhibitor KNI‐10033 . The good performance of DFT‐D3‐gCP/DZ and HF‐D3‐gCP/DZ for noncovalent interactions was already noted in the original gCP publication.…”

Section: Methods Treating Dispersion and Bssementioning

confidence: 96%

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Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

2015

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In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods.

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Section: Wwwchemistryopenorgmentioning

confidence: 77%

Section: Methods Treating Dispersion and Bssementioning

confidence: 96%