Augmented Gaussian basis set of double zeta valence quality for the atoms Rb and Y–Xe: Application in DFT calculations of molecular electric properties

Abstract

Augmented Gaussian basis set of double zeta valence quality plus polarization functions for the atoms Rb and from Y to Xe is presented. It was generated from the all-electron unaugmented set by addition of diffuse functions (s, p, d, and f symmetries) that were optimized for the anion ground states. From this set, density functional theory electric dipole moment and dipole polarizability for a sample of molecules were calculated and compared with theoretical and experimental values available in the literature. Our results give good agreement with experimental and benchmark values.