GRASP92: A package for large-scale relativistic atomic structure calculations Original Research Article

We describe a suite of programs for multiconfiguration or configuration-interaction relativistic atomic structure calculations with large configuration state function lists. Atomic orbitals are taken to be four-component spinors. Multiconfiguration self-consistent-field calculations are based on the Dirac-Coulomb Hamiltonian; at this level nuclei are assumed stationary and may be modelled either as point sources or as spherically-symmetric extended sources; in the latter case the radial variation has the form of the Fermi distribution function. Nuclear motional effects as well as the frequency-dependent transverse photon interaction may be included in configuration-interaction calculations. Oscillator strengths and radiative decay rates may be calculated. Programs are provided for the creation and manipulation of large configuration state function lists. Examples illustrate the use of the package for the prediction of atomic energy levels and transition properties.