Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium

Small-core pseudopotentials for actinium,
thorium, and protactinium
have been energy-adjusted to multiconfiguration Dirac–Hartree–Fock
reference data based on the Dirac–Coulomb–Breit Hamiltonian
and the Fermi nucleus model. Corresponding optimized valence basis
sets of polarized valence quadruple-ζ quality are presented.
Atomic test calculations for the first four ionization potentials
show satisfactory results at both the Hartree–Fock and the
multireference averaged coupled-pair functional level. Highly correlated
Fock-space coupled cluster calculations demonstrate that the new pseudopotentials
yield ionization potentials, which are in excellent agreement with
corresponding all-electron results and experimental data. The pseudopotentials
and basis sets supplement a similar set previously published for uranium.