CESD97 — A revised version to expandjj-coupled symmetry functions into determinants Original Research Article

Recently, a major revision of the widely used relativistic atomic structure program GRASP (cf. F.A. Parpia, C.F. Fischer and I.P. Grant, Comput. Phys. Commun. 92 (1996) 249) has been published. This new version has been designed for systematic investigations of level energies and other bound state properties. It is being extended so as to facilitate accurate predictions of atomic ionization and decay properties. Redistribution of electrons during a decay may have important effects on transition probabilities. Rearrangement effects are known to be important for line transitions, and particularly in the Auger effect and in photoionization processes, and can be accounted for quite simply if the atomic wave functions of the initial and final states involved are optimized independently. However, the resulting one-electron orbital functions are not quite orthogonal. This ‘nonorthogonality’ can easily be included in the computation of the (many-electron) transition matrix if the initial and final state wave functions are each expressed as a linear combination of determinants. In order to expand the symmetry-adapted configuration and/or atomic states from GRASP92, a revised and extended version of the CESD program (S. Fritzsche and I.P. Grant, Comput. Phys. Commin. 92 (1995) 111) is presented. It supports all new features of GRASP92 and extends the range of previous applications.