Basis set representation of the electron density at an atomic nucleus
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 14, 144111- p.Article in journal (Refereed) Published
In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied.
Place, publisher, year, edition, pages
2010. Vol. 133, no 14, 144111- p.
IdentifiersURN: urn:nbn:se:uu:diva-133607DOI: 10.1063/1.3491239ISI: 000283200400014PubMedID: 20949991OAI: oai:DiVA.org:uu-133607DiVA: diva2:369983