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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Brandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, Stefan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Título:
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
Autor: Brandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, Stefan
Assuntos: Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Crystals ; Density functional theory ; Deviation ; Dispersions ; Effects of atomic and molecular interactions on electronic structure ; Electronic structure of atoms, molecules and their ions: theory ; Error correction ; Exact sciences and technology ; Mathematical analysis ; Molecular solids ; Physics ; Surface chemistry
É parte de: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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Descrição: 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. Chem. Phys. 2012, 137, 054103 ) and refined by Tkatchenko et al. ( J. Chem. Phys. 2013, 139, 024705 ). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and −43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.
Editor: Washington, DC: American Chemical Society
Idioma: Inglês

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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Brandenburg, Jan Gerit ; Alessio, Maristella ; Civalleri, Bartolomeo ; Peintinger, Michael F ; Bredow, Thomas ; Grimme, Stefan

Washington, DC: American Chemical Society

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