Core correlating basis functions for elements 31–118

Regular Article

DOI: 10.1007/s00214-012-1217-8

Cite this article as:
Dyall, K.G. Theor Chem Acc (2012) 131: 1217. doi:10.1007/s00214-012-1217-8

Abstract

Gaussian functions for correlation of all core shells of elements from Z = 31 to Z = 118 have been optimized in relativistic singles and doubles CI calculations, performed on the shell of highest angular momentum for each principal quantum number. The SCF functions were derived from the double-zeta, triple-zeta, and quadruple-zeta basis sets previously optimized by the author. Only those Gaussian functions that are not represented in the SCF basis sets were optimized. The functions are available from the Dirac program web site, http://dirac.chem.sdu.dk.

Keywords

Gaussian basis setsRelativistic basis setsCore correlation

Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  1. 1.Dirac SolutionsPortlandUSA