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

• DOI: 10.1021/jp406658y
• Publication Date: 2013-08-15T18:17:28Z
• Authors: Jan Gerit Branden...; Maristella Alessio; Bartolomeo Civalleri; Michael F. Peinti...; Thomas Bredow; Stefan Grimme
• Keywords: Basis (linear algebra)

We extend the previously developed geometrical correction for inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. report gCP results compared those from standard Boys-Bernardi counterpoise scheme large The applicability of method molecular crystals as main target is tested benchmark X23. It consists 23 noncovalently bound introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) refined Tkatchenko 2013, 139, 024705). In order accurately describe long-range electron correlation effects, we use atom-pairwise dispersion DFT-D3. show that a combination DFT energies with small atom-centered sets, D3 correction, can van der Waals hydrogen-bonded crystals. Mean absolute deviations X23 sublimation be reduced more than 70% 80% functionals PBE B3LYP, respectively, residual mean about 2 kcal/mol (corresponding 13% average energy). As further test, compute interlayer interaction graphite varying distances obtain good equilibrium distance energy 6.75 Å -43.0 meV/atom at PBE-D3-gCP/SVP level. fit recently pob-TZVP solid-state reasonable potential curve water adsorption on nickel (110) surface.