Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations
Article first published online: 31 OCT 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 6, pages 451–459, 5 March 2013
How to Cite
Peintinger, M. F., Oliveira, D. V. and Bredow, T. (2013), Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. J. Comput. Chem., 34: 451–459. doi: 10.1002/jcc.23153
- Issue published online: 5 FEB 2013
- Article first published online: 31 OCT 2012
- Manuscript Accepted: 17 SEP 2012
- Manuscript Revised: 14 SEP 2012
- Manuscript Received: 27 JUN 2012
- Deutsche Forschungsgemeinschaft (DFG). Grant Number: SFB813 (Chemistry at Spin Centers—Concepts, Mechanisms, Functions)
- basis sets;
- solid-state calculations
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. © 2012 Wiley Periodicals, Inc.