Basis Sets

Gaussian Basis Sets for Solid-State Calculations

At almost every level of theory, the accuracy of a quantum-chemical calculation strongly depends on the quality of the basis functions used for the expansion of the molecular or crystalline orbitals. In contrast to a plane wave basis, (contracted) Gaussian basis functions are not universal and an individual basis set has to be developed for each element in the periodic table. For molecular calculations, there is a vast variety of standard Gaussian basis sets of different quality levels available. These basis sets in contain in general very small orbital exponents (<0.1). The overlap integrals between Bloch functions are larger in absolute value compared with their atomic counterparts in molecules. If the basis functions are too diffuse, the overlap matrix has small eigenvalues and may even be indefinite so that the basis set becomes linearly dependent. Therefore special basis sets optimized for solid-state calculations have to be used.


Consistent Gaussian basis sets for solid-state calculations

By Michael F. Peintinger, Daniel Vilela Oliveira und Thomas Bredow

Please cite as:
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

If you need solid-state basis for a specific element feel free to contact me. A development version of our pob-DZVP/PPbasis sets are already implemented in CRYSTAL14. The benchmarks will be published shortly and then the basis sets will also be available here.

The dz-, tz- and qz-quality level sp-basis sets (as seen in my presentations) are not YET available for all elements. Once the set is complete it will also be published here. If you need them for basis set limit extrapolation in the solid-state for specific elements please contact me and I will provide them to you.