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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
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
id
fb11baee-e5be-4e77-b965-ed773b90fc92 (old id 1284789)
date added to LUP
2009-02-06 16:16:59
date last changed
2017-06-04 04:01:34
@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},
  volume       = {465},
  year         = {2008},
}