title: Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. II. The d-Block Elements.
abstract: A series of relativistic prolapse-free Gaussian basis sets of quadruple-ζ quality has been developed: (aug-)RPF-4Z. Here, we report the (aug-)RPF-4Z sets for all the d-block elements (Sc-Cn). Molecular calculations at the Coupled Cluster level showed a significant reduction in computational demand in comparison with other well-known relativistic quadruple-ζ sets. The (aug-)RPF-4Z sets in a ready-to-use format are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br/.
authors.affiliation: Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo , Av. Trabalhador São-carlense 400, 13560-970 São Carlos, SP, Brazil.
authors.forename: Tiago Quevedo
authors.initials: TQ
authors.lastname: Teodoro
authors.affiliation: Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo , Av. Trabalhador São-carlense 400, 13560-970 São Carlos, SP, Brazil.
authors.forename: Albérico Borges
authors.initials: AB
authors.lastname: Ferreira da Silva
authors.affiliation: Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo , Av. Trabalhador São-carlense 400, 13560-970 São Carlos, SP, Brazil.
authors.forename: Roberto Luiz Andrade
authors.initials: RL
authors.lastname: Haiduke