CESD97 - A REVISED VERSION TO EXPAND JJ-COUPLED SYMMETRY FUNCTIONS INTO DETERMINANTS

Recently, a major revision of the widely used relativistic atomic stru cture program GRASP (cf. F.A. Parpia, C.F. Fischer and I.P. Grant, Com put. 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 facilitat e accurate predictions of atomic ionization and decay properties, Redi stribution of electrons during a decay may have important effects on t ransition probabilities. Rearrangement effects are known to be importa nt for line transitions, and particularly in the Auger effect and in p hotoionization processes, and can be accounted for quite simply if the atomic wave functions of the initial and final states involved are op timized independently. However, the resulting one-electron orbital fun ctions 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-ad apted configuration and/or atomic states from GRASP92, a revised and e xtended version of the CESD program (S. Fritzsche and I.P. Grant, Comp ut. Phys, Commun, 92 (1995) 111) is presented. It supports all new fea tures of GRASPB2 and extends the range of previous applications. (C) 1 997 Elsevier Science B.V.