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Basis set representation of the electron density at an atomic nucleus
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.ORCID iD: 0000-0001-7567-8295
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2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 14, p. 144111-Article in journal (Refereed) Published
Abstract [en]

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, p. 144111-
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Chemical Sciences
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URN: urn:nbn:se:uu:diva-133607DOI: 10.1063/1.3491239ISI: 000283200400014PubMedID: 20949991OAI: oai:DiVA.org:uu-133607DiVA, id: diva2:369983
Available from: 2010-11-12 Created: 2010-11-11 Last updated: 2017-12-12Bibliographically approved

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Lindh, Roland

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