Jump to main content
Jump to site search

Issue 42, 2006
Previous Article Next Article

Basis-set extensions for two-component spin–orbit treatments of heavy elements

Author affiliations

Abstract

The accuracy of standard basis sets of quadruple-zeta and lower quality for the use in two-component self-consistent field procedures including spin–orbit coupling is investigated for the elements In–I and Au–At. Spin–orbit coupling leads to energetic and spatial splittings of inner shells, which are not described accurately with standard basis sets optimized for scalar relativistic calculations. This results in large errors in total atomic energies and significant errors in atomization energies of compounds containing these atoms. We show how these errors can be corrected by adding just a few steep sets of basis functions and demonstrate the quality of the resulting extended basis sets.

Graphical abstract: Basis-set extensions for two-component spin–orbit treatments of heavy elements

Back to tab navigation

Publication details

The article was received on 17 Jul 2006, accepted on 15 Sep 2006 and first published on 22 Sep 2006


Article type: Paper
DOI: 10.1039/B610211E
Citation: Phys. Chem. Chem. Phys., 2006,8, 4862-4865
  •   Request permissions

    Basis-set extensions for two-component spin–orbit treatments of heavy elements

    M. K. Armbruster, W. Klopper and F. Weigend, Phys. Chem. Chem. Phys., 2006, 8, 4862
    DOI: 10.1039/B610211E

Search articles by author

Spotlight

Advertisements