title: Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.
abstract: The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .
authors.affiliation: Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo , Trabalhador São-carlense Av. 400, São Carlos, Brazil.|Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam , de Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Tiago Quevedo
authors.initials: TQ
authors.lastname: Teodoro
authors.affiliation: Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam , de Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher
authors.affiliation: Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo , Trabalhador São-carlense Av. 400, São Carlos, Brazil.
authors.forename: Albérico Borges Ferreira
authors.initials: AB
authors.lastname: da Silva
authors.affiliation: Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo , Trabalhador São-carlense Av. 400, São Carlos, Brazil.
authors.forename: Roberto Luiz Andrade
authors.initials: RL
authors.lastname: Haiduke