BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations.

Consistent basis sets of triple-zeta valence quality for the elements La-Lu were derived for periodic quantum-chemical solid-state calculations. They are an extension of the pob-TZVP-rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27), 2364-2376], [J. Laun and T. Bredow, J. Comput. Chem. 2021, 42(15), 1064-1072], [J. Laun and T. Bredow, J. Comput. Chem. 2022, 43(12), 839-846] basis sets and are based on the fully relativistic effective core potentials of the Stuttgart/Cologne group and on the def2-TZVP valence basis of the Ahlrichs group. The basis sets are constructed to minimize the basis set superposition error in crystalline systems. The contraction scheme, orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self-consistent-field convergence for a set of compounds and metals. For the applied PW1PW hybrid functional, the average deviations of the calculated lattice constants from experimental references are smaller with pob-TZV-rev2 than with standard basis sets available from the CRYSTAL basis set database. After augmentation with single diffuse s- and p-functions, reference plane-wave band structures of metals can be accurately reproduced.

BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Revised versions of our published pob-TZVP basis sets [Laun, J.; Vilela Oliveira, D. and Bredow, T., J. Comput. Chem., 2018, 39 (19), 1285-1290] have been derived for periodic quantum-chemical solid-state calculations. They complete our pob-TZVP-rev2 series [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., 2019, 40 (27), 2364-2376 and Laun, J. and Bredow, J. Comput. Chem. 2021; 42 (15), 1064-1072] for the elements of the fifth period and are based on the fully relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and the def2-TZVP valence basis of the Ahlrichs group. The pob-TZVP-rev2 basis sets are developed to minimize the basis set superposition error (BSSE) in crystalline systems. For the applied PW1PW hybrid functional, the overall performance, transferability, and SCF stability of the resulting pob-TZVP-rev2 basis sets are significantly improved compared to the original pob-TZVP basis sets. After augmentation with single diffuse s- and p-functions, reference plane-wave band structures of metals can be accurately reproduced.

BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations.

Consistent basis sets of triple-zeta valence with polarization quality for the elements Cs-Po were derived for periodic quantum-chemical solid-state calculations. They are an extension of the pob-TZVP-rev2 [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., 2019, 40 (27), 2364-2376] basis sets and are based on the fully relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-TZVP valence basis of the Ahlrichs group. The basis sets are constructed to minimize the basis set superposition error (BSSE) in crystalline systems. The contraction scheme, the orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self-consistent-field (SCF) convergence for a set of compounds and metals. For the applied PW1PW hybrid functional, the average deviations of the calculated lattice constants from experimental references are smaller with pob-TZVP-rev2 than with standard basis sets available from the CRYSTAL basis set database.

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

Revised versions of our published pob-TZVP [Peintinger, M. F.; 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. © 2019 Wiley Periodicals, Inc.