Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model

摘要

Prolapse-free relativistic Gaussian basis sets are presented for all the closed-shell elements up to nobelium, using the spherical nuclear model. These relativistic Gaussian basis sets were generated using the polynomial version of the generator coordinate Dirac-Fock (p-CGDF) method with the goal of obtaining an energy difference with respect to numerical results in the millihartree order of magnitude, resulting in a good balance between cost and accuracy. The discretization parameters for generating the Gaussian exponents are also presented. (C) 2006 Wiley Periodicals, Inc.