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: Roberto L A Haiduke, Luiz G M De Macedo, Albérico B F Da Silva
• Journal: Journal of computational chemistry (J Comput Chem) Vol. 26 Issue 9 Pg. 932-40 (Jul 15 2005) ISSN: 0192-8651 [Print] United States
• PMID: 15841472 (Publication Type: Journal Article)
• Copyright: (c) 2005 Wiley Periodicals, Inc.