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The Douglas-Kroll-Hess electron density at an atomic nucleus
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
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
Abstract [en]

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.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143875DOI: 10.1016/j.cplett.2008.09.068OAI: oai:DiVA.org:uu-143875DiVA: diva2:392355
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08

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