Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations

Abstract

Segmented all-electron contracted triple zeta valence plus polarization function (TZP) basis sets for the elements from Rb to Xe were constructed to be used in conjunction with the non-relativistic and Douglas–Kroll–Hess (DKH) Hamiltonians. This extends earlier work on segmented contracted TZ basis set for the atoms H-Kr. At the coupled cluster level of theory, ionization energy of some atoms as well as spectroscopic constants of a sample of diatomics were calculated and compared with benchmark theoretical values. One verifies that the benchmark bond length, dissociation energy, and harmonic vibrational frequency can be reproduced well with the TZP-DKZ set.

Keywords:

• TZP and TZP-DKH basis sets
• fourth-row elements
• ab initio methods
• non-relativistic and relativistic calculations
• atomic and molecular properties

Acknowledgements

We acknowledge the financial support of CNPq, CAPES, and FAPES (Brazilian Agencies).