title: Accurate relativistic adapted Gaussian basis sets for francium through Ununoctium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
abstract: Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87 Fr up to 118 Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions.
authors.affiliation: Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense, 400 - CP 780, 13560-970 - São Carlos, SP, Brazil.
authors.forename: Tiago Quevedo
authors.initials: TQ
authors.lastname: Teodoro
authors.forename: Roberto Luiz Andrade
authors.initials: RL
authors.lastname: Haiduke
keywords: Gaussian type-orbitals; Generator Coordinate; basis set; polynomial expansion; relativistic