title: Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations.
abstract: 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.
authors.affiliation: Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstr. 4, Bonn D-53115, Germany.
authors.forename: Michael F
authors.initials: MF
authors.lastname: Peintinger
authors.forename: Daniel Vilela
authors.initials: DV
authors.lastname: Oliveira
authors.forename: Thomas
authors.initials: T
authors.lastname: Bredow