Title of article
JJGEN: A flexible program for generating lists of jj-coupled configuration state functions Original Research Article
Author/Authors
L. Sturesson، نويسنده , , P. J?nsson، نويسنده , , C. Froese Fischer، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2007
Pages
12
From page
539
To page
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 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].
Keywords
Reference set , Multireference set , Multiconfiguration Dirac–Hartree–Fock , Excitations , Electron correlation , Valence correlation , Core–valence correlation , Core–core correlation , Pair correlation , jj-coupled configuration state functions , Configuration expansion , Active orbitals , Inactive orbitals , Active set , Active space , Restricted active space , Complete active space
Journal title
Computer Physics Communications
Serial Year
2007
Journal title
Computer Physics Communications
Record number
1137326
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