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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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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
133
issue
14
article number
144111
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000283200400014
  • scopus:77958110109
  • pmid:20949991
ISSN
0021-9606
DOI
10.1063/1.3491239
language
English
LU publication?
yes
additional info
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)
id
575d1ec8-29b0-4118-84ad-63aa3f0135c1 (old id 1720780)
date added to LUP
2016-04-01 10:48:15
date last changed
2020-02-19 01:29:54
@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]},
  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 (AIP)},
  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},
  doi          = {10.1063/1.3491239},
  volume       = {133},
  year         = {2010},
}