Standalone relativistic continuum wavefunction solver. A modification of the relativistic continuum wavefunction solver [W. F. Perger, Z. Halabuka and D. Trautmann, Relativistic effects; Dirac-Fock, Comput. Phys. Commun. 76, 250-262 (1993)] is described. The additional angular structure needed for some open shell systems is now read from an extra input file to enhance the set of treatable systems. The convergence behavior is significantly improved by choosing a hydrogenic continuum wavefunction as starting point for the self-consistent field process. Results of the calculated Hg6s∈sJ=1 continuum are compared to the results of the original code.

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  1. Tews, Michael G.; Perger, Warren F.: Standalone relativistic continuum wavefunction solver (2001)