Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)

Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements up to 118Uuo (104Rf, 105Db, 106Sg, 107Bh, 108Hs, 109Mt, 110Ds, 111Rg, 112Uub, 113Uut, 114Uuq, 115Uup, 116Uuh, 117Uus, 118Uuo) and 103Lr. These basis sets were optimized by minimizing the absolute values of the energy difference between the Dirac–Fock–Roothaan total energy and the corresponding numerical value at a milli-Hartree order of magnitude, resulting in a good balance between cost and accuracy. Parameters for generating exponents and new numerical data for some superheavy elements are also presented.