Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa–Lr)

Relativistic pseudopotentials (PPs) and basis sets are the workhorses for modeling heavy elements of lanthanides and actinides. The norm-conserving Goedecker-Teter-Hutter (GTH) PP is advantageous for modeling lanthanide and actinide compounds and condensed systems because of its transferability and accuracy. In this work, we develop a set of well-benchmarked GTH-type 5f-in-core PPs with scalar-relativistic effects together with associated Gaussian basis sets for the most commonly encountered trivalent and tetravalent actinides [An(III), An(IV); An = Pa-Lr]. The 5f-in-core GTH PPs are constructed by placing 5f-subconfiguration 5f