Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg

Abstract

We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely nonlocal behavior resulting from the exchange interaction in a controlled manner, and represent the resulting pseudopotentials in an analytic form suitable for use within standard quantum chemistry codes. These pseudopotentials are suitable for use within Hartree-Fock and correlated wave function methods, including diffusion quantum Monte Carlo calculations.