Accurate ab initio relativistic Dirac–Fock–Coulomb calculations on heavy atoms using universal Gaussian basis set

Abstract

A universal Gaussian basis set (UGBSII) is reported for ab initio relativistic Dirac–Fock calculations on atoms and molecules. The Dirac–Fock–Coulomb energies obtained with this universal Gaussian basis set are presented for the neutral heavy atoms Yb (Z = 70), W (Z = 74), Pb (Z = 82), Ra (Z = 88), and Pu (Z = 94). The total Dirac–Fock–Coulomb energies computed with the UGBSII, for all the systems, are in better agreement with the corresponding numerical finite-difference results than those obtained with our previous universal Gaussian basis set (UGBSI). The UGBSII represents a very accurate Gaussian basis set for relativistic Dirac–Fock atomic calculations.