Some considerations about Dirac–Fock calculations

Abstract

In this work, Gaussian basis sets are generated for closed-shell atoms from He (Z=2) through No (Z=102) to be used in Dirac–Fock atomic and molecular calculations. Dirac–Fock–Coulomb total energy values obtained with these wave functions are compared with those calculated using a universal Gaussian basis set and relativistic Gaussian basis sets. A discussion between these three approaches is presented. Besides this, we have found that for several atoms from He through Hg (Z=80) the Dirac–Fock–Coulomb energies obtained with our wave functions are lower than the corresponding ones obtained with numerical-finite-difference calculations. A new procedure to generate Gaussian basis sets useful in relativistic calculations is suggested.