Basis set representation of the electron density at an atomic nucleus

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Abstract

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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491239]

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  • Teoretisk kemi
Originalspråkengelska
Artikelnummer144111
TidskriftJournal of Chemical Physics
Volym133
Utgivningsnummer14
StatusPublished - 2010
PublikationskategoriForskning
Peer review utfördJa