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

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 systems. The performance for atomization energies and dipole moments is compared to other widely used basis sets, and it is shown that the new basis sets allow a systematic reduction of basis set errors and, in general, have basis set errors lower than or at par with existing ones. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773017]