Basis set representation of the electron density at an atomic nucleus

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Basis set representation of the electron density at an atomic nucleus. / Mastalerz, Remigius; Widmark, Per-Olof; Roos, Björn; Lindh, Roland; Reiher, Markus.

I: Journal of Chemical Physics, Vol. 133, Nr. 14, 144111, 2010.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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Mastalerz, Remigius ; Widmark, Per-Olof ; Roos, Björn ; Lindh, Roland ; Reiher, Markus. / Basis set representation of the electron density at an atomic nucleus. I: Journal of Chemical Physics. 2010 ; Vol. 133, Nr. 14.

RIS

TY - JOUR

T1 - Basis set representation of the electron density at an atomic nucleus

AU - Mastalerz, Remigius

AU - Widmark, Per-Olof

AU - Roos, Björn

AU - Lindh, Roland

AU - Reiher, Markus

N1 - 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)

PY - 2010

Y1 - 2010

N2 - 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]

AB - 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]

U2 - 10.1063/1.3491239

DO - 10.1063/1.3491239

M3 - Article

VL - 133

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

M1 - 144111

ER -