Consistent basis sets of triple-zeta valence with polarization quality for main group elements and transition metals from row one to three have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are based on the def2-TZVP basis sets developed for molecules by the Ahlrichs group. Orbital exponents and contraction coefficients have been modified and reoptimized, to provide robust and stable self-consistant field (SCF) convergence for a wide range of different compounds. We compare results on crystal structures, cohesive energies, and solid-state reaction enthalpies with the modified basis sets, denoted as pob-TZVP, with selected standard basis sets available from the CRYSTAL basis set database. The average deviation of calculated lattice parameters obtained with a selected density functional, the hybrid method PW1PW, from experimental reference is smaller with pob-TZVP than with standard basis sets, in particular for metallic systems. The effects of basis set expansion by diffuse and polarization functions were investigated for selected systems.
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 and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements H Br.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.
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