The Douglas-Kroll-Hess electron density at an atomic nucleus
2008 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 465, no 1-3, 157-164 p.Article in journal (Refereed) Published
The picture-change error on Douglas-Kroll-Hess (DKH) electron densities at atomic nuclei is analyzed in detail to high orders. Our results demonstrate that high-order DKH transformations of especially the property operator are needed to obtain converged results. However, if the convergence properties are discussed in terms of a relative error a fast convergence of the picture-change corrected DKH electron density at nuclei with the DKH order of orbitals and property operator is found. Furthermore, our results suggest that already the standard low-order DKH(2,2) model is likely to yield sufficiently accurate difference densities up to the third row of the periodic table.
Place, publisher, year, edition, pages
2008. Vol. 465, no 1-3, 157-164 p.
IdentifiersURN: urn:nbn:se:uu:diva-143875DOI: 10.1016/j.cplett.2008.09.068OAI: oai:DiVA.org:uu-143875DiVA: diva2:392355