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(s) 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 http://dx.doi.org/10.1016/j.cpc.2007.05.013 (link to publisher's fulltext)
Publisher Elsevier
Host/Issue Computer Physics Communications
Volume 177
Pages 539-550
Language eng (iso)
Subject(s) 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 (link to this page)

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