Fully Relativistic ab initio Calculations of the Electronic Structures of the Superheavy Atoms

In order to obtain accurate results from quantum chemical calculations on systems containing heavy atoms, relativistic effects must be accounted for in a most straightforward way. This can be achieved via the fourcomponent formulation applying original Dirac formalism with almost no approximations. Due to a considerable software development effort in recent years, two of those quantum chemical codes exist, one of them being a product of a European collaboration, called the DIRAC package [1]. In the present work we have performed calculations of ionization potentials (IP) and electron affinities (EA) of the heaviest atoms Rf through Ds using the DIRAC program. The EAs of all the elements and correlated IPs of Mt and Ds were calculated for the first time. In the basis of the method lies the many-electron relativistic Dirac-Coulomb (DC) Hamiltonian