Fully relativistic prolapse-free Gaussian basis sets: The actinides and Tl81–Ra88

In this work, four-component prolapse-free Gaussian-type functions (GTFs) suitable for molecular calculations were generated for elements from Tl (Z=81) up to No (Z=102). In order to obtain compact, stable, and reliable basis sets, the absolute values of the energy difference between the Dirac–Fock–Roothan (DFR) total energy E(DFR) and the corresponding numerical values E(NDF) obtained by Visscher and Dyall [At. Data Nucl. Data Tables67, 207 (1997)] are at millihartree order of magnitude and prolapse to be smaller than (or close to) 1mH. The resulting GTFs are the most compact explicit prolapse-free basis sets for these elements.