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Basis set representation of the electron density at an atomic nucleus

Mastalerz, Remigius; Widmark, Per-Olof LU ; Roos, Björn LU ; Lindh, Roland and Reiher, Markus (2010) In Journal of Chemical Physics 133(14).
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... (More)
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] (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
133
issue
14
publisher
American Institute of Physics
external identifiers
  • wos:000283200400014
  • scopus:77958110109
ISSN
0021-9606
DOI
10.1063/1.3491239
language
English
LU publication?
yes
id
575d1ec8-29b0-4118-84ad-63aa3f0135c1 (old id 1720780)
date added to LUP
2010-12-09 12:34:27
date last changed
2018-05-29 12:21:02
@article{575d1ec8-29b0-4118-84ad-63aa3f0135c1,
  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]},
  articleno    = {144111},
  author       = {Mastalerz, Remigius and Widmark, Per-Olof and Roos, Björn and Lindh, Roland and Reiher, Markus},
  issn         = {0021-9606},
  language     = {eng},
  number       = {14},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Basis set representation of the electron density at an atomic nucleus},
  url          = {http://dx.doi.org/10.1063/1.3491239},
  volume       = {133},
  year         = {2010},
}