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JJGEN: A flexible program for generating lists of j j-coupled configuration state functions

Sturesson, Lennart LU ; Jönsson, P. and Froese Fischer, C. (2007) In Computer Physics Communications 177(6). p.539-550
Abstract
The success of large scale relativistic multiconfiguration Dirac-Hartree-Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of j j-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac-Hartree-Fock package [P Jonsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].
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author
; and
organization
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Contribution to journal
publication status
published
subject
keywords
active set, active, space, complete active space, restricted active space, reference set, multireference set, excitations, active orbitals, inactive orbitals, expansion, configuration, jj-coupled configuration state functions, correlation, pair, core-core correlation, core-valence correlation, valence, multiconfiguration Dirac-Hartree-Fock, electron correlation
in
Computer Physics Communications
volume
177
issue
6
pages
539 - 550
publisher
Elsevier
external identifiers
  • wos:000249256000008
  • scopus:34547466130
ISSN
0010-4655
DOI
10.1016/j.cpc.2007.05.013
language
English
LU publication?
yes
id
d81c74f4-b139-4b51-9ca0-0df49830c87a (old id 689544)
date added to LUP
2016-04-01 17:12:18
date last changed
2022-03-15 05:53:41
@article{d81c74f4-b139-4b51-9ca0-0df49830c87a,
  abstract     = {{The success of large scale relativistic multiconfiguration Dirac-Hartree-Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of j j-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac-Hartree-Fock package [P Jonsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].}},
  author       = {{Sturesson, Lennart and Jönsson, P. and Froese Fischer, C.}},
  issn         = {{0010-4655}},
  keywords     = {{active set; active; space; complete active space; restricted active space; reference set; multireference set; excitations; active orbitals; inactive orbitals; expansion; configuration; jj-coupled configuration state functions; correlation; pair; core-core correlation; core-valence correlation; valence; multiconfiguration Dirac-Hartree-Fock; electron correlation}},
  language     = {{eng}},
  number       = {{6}},
  pages        = {{539--550}},
  publisher    = {{Elsevier}},
  series       = {{Computer Physics Communications}},
  title        = {{JJGEN: A flexible program for generating lists of j j-coupled configuration state functions}},
  url          = {{http://dx.doi.org/10.1016/j.cpc.2007.05.013}},
  doi          = {{10.1016/j.cpc.2007.05.013}},
  volume       = {{177}},
  year         = {{2007}},
}