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

Published: 15 September 2007| Version 1 | DOI: 10.17632/n3g8mwj5tm.1
L. Sturesson, P. Jönsson, C. Froese Fischer


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 ... Title of program: JJGEN Catalogue Id: ADZG_v1_0 Nature of problem Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms. Versions of this program held in the CPC repository in Mendeley Data ADZG_v1_0; JJGEN; 10.1016/j.cpc.2007.05.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics