JJGEN: A flexible program for generating lists of jj-coupled configuration state functions
2007 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 177, p. 539-550Article in journal (Refereed)
Abstract [en]
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].
Place, publisher, year, edition, pages
Elsevier, 2007. Vol. 177, p. 539-550
Keywords [en]
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
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:mau:diva-14426DOI: 10.1016/j.cpc.2007.05.013ISI: 000249256000008Scopus ID: 2-s2.0-34547466130Local ID: 4958OAI: oai:DiVA.org:mau-14426DiVA, id: diva2:1417947
2020-03-302020-03-302024-02-05Bibliographically approved