Polarization consistent basis sets. VIII. The transition metals Sc-Zn.

  • Frank Jensen
  • Published 2013 in The Journal of chemical physics

Abstract

Polarization consistent basis sets, optimized for density functional calculations, are proposed for the transition metals Sc-Zn. The basis set composition in terms of number of primitive functions and the contraction is defined based on energetic analyses of atoms and molecules along the lines used in previous work and on the performance for molecular… (More)
DOI: 10.1063/1.4773017

Cite this paper

@article{Jensen2013PolarizationCB, title={Polarization consistent basis sets. VIII. The transition metals Sc-Zn.}, author={Frank Jensen}, journal={The Journal of chemical physics}, year={2013}, volume={138 1}, pages={014107} }