Basis set representation of the electron density at an atomic nucleus

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Bibtex

@article{575d1ec829b0411884ad63aa3f0135c1,
title = "Basis set representation of the electron density at an atomic nucleus",
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]",
author = "Remigius Mastalerz and Per-Olof Widmark and Bj{\"o}rn Roos and Roland Lindh and Markus Reiher",
note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)",
year = "2010",
doi = "10.1063/1.3491239",
language = "English",
volume = "133",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "14",

}