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The Douglas-Kroll-Hess electron density at an atomic nucleus

Mastalerz, Remigius ; Lindh, Roland LU and Reiher, Markus (2008) In Chemical Physics Letters 465(1-3). p.157-164
Abstract
The picture-change error on Douglas-Kroll-Hess (DKH) electron densities at atomic nuclei is analyzed in detail to high orders. Our results demonstrate that high-order DKH transformations of especially the property operator are needed to obtain converged results. However, if the convergence properties are discussed in terms of a relative error a fast convergence of the picture-change corrected DKH electron density at nuclei with the DKH order of orbitals and property operator is found. Furthermore, our results suggest that already the standard low-order DKH(2,2) model is likely to yield sufficiently accurate difference densities up to the third row of the periodic table. (c) 2008 Elsevier B.V. All rights reserved.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
465
issue
1-3
pages
157 - 164
publisher
Elsevier
external identifiers
  • wos:000260259100032
  • scopus:54049124400
ISSN
0009-2614
DOI
10.1016/j.cplett.2008.09.068
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: Chemical Physics (S) (011001060)
id
fb11baee-e5be-4e77-b965-ed773b90fc92 (old id 1284789)
date added to LUP
2016-04-01 13:58:41
date last changed
2022-01-27 22:11:28
@article{fb11baee-e5be-4e77-b965-ed773b90fc92,
  abstract     = {{The picture-change error on Douglas-Kroll-Hess (DKH) electron densities at atomic nuclei is analyzed in detail to high orders. Our results demonstrate that high-order DKH transformations of especially the property operator are needed to obtain converged results. However, if the convergence properties are discussed in terms of a relative error a fast convergence of the picture-change corrected DKH electron density at nuclei with the DKH order of orbitals and property operator is found. Furthermore, our results suggest that already the standard low-order DKH(2,2) model is likely to yield sufficiently accurate difference densities up to the third row of the periodic table. (c) 2008 Elsevier B.V. All rights reserved.}},
  author       = {{Mastalerz, Remigius and Lindh, Roland and Reiher, Markus}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  number       = {{1-3}},
  pages        = {{157--164}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{The Douglas-Kroll-Hess electron density at an atomic nucleus}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2008.09.068}},
  doi          = {{10.1016/j.cplett.2008.09.068}},
  volume       = {{465}},
  year         = {{2008}},
}