BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations

Abstract

Revised versions of our published pob-TZVP Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451-459.] and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements H Br. It was observed that the pob basis sets suffer from the basis set superposition error (BSSE). In order to reduce this effect, we took into account the counterpoise energy of hydride dimers as an additional parameter in the basis set optimization. The overall performance, portability, and SCF stability of the resulting rev2 basis sets are significantly improved compared to the original pob basis sets.

Sublimation Properties of α,ω‐Diamines Revisited from First‐Principles Calculations

“…Notably, the PBE‐D3/pob‐TZVP‐rev2 unit‐cell electronic volumes exhibit a RMSE from the semi‐experimental values as low as 0.2 %. While the PBE‐D3 volumes are still superior to the B3LYP‐D3 ones in this case, a fortuitous cancellation of errors (volume overestimation by DFT‐D and underestimation of the residual BSSE in case of pob‐TZVP‐rev2) can explain this trend.…”

“…In this work, we decided to employ the vdW‐DF2 functional as the primary level of theory for the PAW calculations to test the suitability of a non‐local functional, treating the dispersion interactions within the DFT self‐consistent cycle, for quasi‐harmonic calculations rather than to use the DFT‐D a posteriori corrective scheme. For comparison, the same optimizations were performed also in the Crystal 17 code using the PBE and B3LYP functionals with the D3 dispersion correction including the ATM three‐body dispersion term, and the atom‐centered Gaussian‐type basis set pob‐TZVP, and its successor pob‐TZVP‐rev2, reoptimized to minimize the basis‐set superposition error . Note that these DFT calculations with Gaussian basis sets were not explicitly counterpoise‐corrected, unless noted otherwise.…”

Factors Governing the Activity of α‐MnO2 Catalysts in the Oxygen Evolution Reaction: Conductivity versus Exposed Surface Area of Cryptomelane

“…The wavefunction was expanded as linear combination of atomic orbitals. The atomic basis sets are of triple‐zeta valence plus polarization quality . Integration over reciprocal space was performed with a 4×4×4 Monkhorst–Pack grid.…”

Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

“…In line with our previous work, the program CRYSTAL17 (version 1.0.2) was used for self‐consistent hybrid calculations based on the functional PBE0 . The revised pob‐def2‐TZVP basis sets were selected for V and O. The amount α of Fock exchange in the exchange functional was calculated iteratively from the inverse of the dielectric constant ɛ ∞ …”