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: Tiago Quevedo Teodoro, Roberto Luiz Andrade Haiduke
• Journal: Journal of computational chemistry (J Comput Chem) Vol. 34 Issue 27 Pg. 2372-9 (Oct 15 2013) ISSN: 1096-987X [Electronic] United States
• PMID: 23913741 (Publication Type: Journal Article)
• Copyright: Copyright © 2013 Wiley Periodicals, Inc.