title: Relativistic small-core pseudopotentials for actinium, thorium, and protactinium.
abstract: 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.
authors.affiliation: Institute for Theoretical Chemistry, University of Cologne , Greinstrasse 4, 50939 Cologne, Germany.
authors.forename: Anna
authors.initials: A
authors.lastname: Weigand
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Cao
authors.forename: Tim
authors.initials: T
authors.lastname: Hangele
authors.forename: Michael
authors.initials: M
authors.lastname: Dolg
mesh_terms: D000186:Actinium / Q000737:chemistry*; D011478:Protactinium / Q000737:chemistry*; D011789:Quantum Theory; D013910:Thorium / Q000737:chemistry*
chemical_list: D011478:Protactinium; D013910:Thorium; D000186:Actinium