ACCURATE AB-INITIO RELATIVISTIC DIRAC-FOCK-COULOMB CALCULATIONS ON HEAVY-ATOMS USING UNIVERSAL GAUSSIAN-BASIS SET

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.