2013
DOI: 10.1021/jp406658y
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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Abstract: We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J.… Show more

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Cited by 133 publications
(123 citation statements)
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“…PBE-D3/CBS data from ref. 67 . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Figure 4.…”
Section: Methodsmentioning
confidence: 99%
“…PBE-D3/CBS data from ref. 67 . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Figure 4.…”
Section: Methodsmentioning
confidence: 99%
“…63 The lattice energy could be significantly improved, but the cell geometries showed some inconsistencies. Now, we have incorporated the gCP and D3 in the functional design with emphasis on molecular structures.…”
Section: Molecular Crystalsmentioning
confidence: 99%
“…Nevertheless we believe that the methodologies employed in these studies are not accurate enough to guarantee the reliability of the estimated 3D structure since the reported results in the case of pristine graphite, which is used as a benchmark test, showed that the related interlayer equilibrium distance is not correctly reproduced. Therefore our 8 choice has been instead to employ for the graphtriyne multi-layers the approach very recently introduced by Brandenburg et al [37] which provided accurate and reference values for both exfoliation energy and interlayer separation of graphite.…”
Section: B Multi-layer Structure and Adsorption Energiesmentioning
confidence: 99%