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

Published: 01-01-1996| Version 1 | DOI: 10.17632/pj4jxgrmmr.1
F.A. Parpia,
C.Froese Fischer,
I.P. Grant


Abstract 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 varia... Title of program: GRASP92 Catalogue Id: ADCU_v1_0 Nature of problem Prediction of atomic spectra - atomic energy levels, oscillator strengths, and radiative decay rates - using a 'fully relativistic' approach. Versions of this program held in the CPC repository in Mendeley Data ADCU_v1_0; GRASP92; 10.1016/0010-4655(95)00136-0 ADCU_v1_1; GRASP92; 10.1016/j.cpc.2006.07.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)