title: An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
abstract: An accurate relativistic universal Gaussian basis set (RUGBS) from H through No without variational prolapse has been developed by employing the Generator Coordinate Dirac-Fock (GCDF) method. The behavior of our RUGBS was tested with two nuclear models: (1) the finite nucleus of uniform proton-charge distribution, and (2) the finite nucleus with a Gaussian proton-charge distribution. The largest error between our Dirac-Fock-Coulomb total energy values and those calculated numerically is 8.8 mHartree for the No atom.
authors.affiliation: Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13560-970, São Carlos, SP, Brasil.
authors.forename: Roberto L A
authors.initials: RL
authors.lastname: Haiduke
authors.forename: Luiz G M
authors.initials: LG
authors.lastname: De Macedo
authors.forename: Albérico B F
authors.initials: AB
authors.lastname: Da Silva