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

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

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Publication Article, peer reviewed scientific
Title JJGEN: A flexible program for generating lists of jj-coupled configuration state functions
Author Jönsson, Per ; Sturesson, Lennart ; Froese-Fischer, Charlotte
Date 2007
English 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 jj-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac–Hartree–Fock package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press].
DOI https://doi.org/10.1016/j.cpc.2007.05.013 (link to publisher's fulltext.)
Publisher Elsevier
Host/Issue Computer Physics Communications
Volume 177
ISSN 0010-4655
Pages 12
Page 539-550
Language eng (iso)
Subject Multiconfiguration Dirac-Hartree-Fock
Electron correlation
Valence correlation
Core-valence correlation
Core-core correlation
Pair correlation
jj-coupled configuration state functions
Configuration expansion
Inactive orbitals
Active orbitals
Active set
Active space
Complete active space
Restricted active space
Reference set
Multireference set
Excitations
Sciences
Research Subject Categories::NATURAL SCIENCES::Physics::Atomic and molecular physics
Handle http://hdl.handle.net/2043/4958 Permalink to this page
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