Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

Frank Jensen

doi:10.1063/1.3690460

Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr

J Chem Phys. 2012 Mar 21;136(11):114107. doi: 10.1063/1.3690460.

Author

Frank Jensen¹

Affiliation

¹ Department of Chemistry, Aarhus University, DK-8000 Aarhus, Denmark.

PMID: 22401432
DOI: 10.1063/1.3690460

Abstract

Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements K, Ca, Ga, Ge, As, Se, Br, and Kr. 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 perform better than existing ones.