Standalone relativistic continuum wavefunction solver
Description
Abstract A modification of the relativistic continuum wavefunction solver [W.F. Perger et al., Comput. Phys. Commun. 76 (1993) 250] 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 Hg6sϵsJ=1 continuum are compared... Title of program: CONTWVSA version 1.0 Catalogue Id: AANC_v3_0 [ADPC] Nature of problem The relativistic Dirac-Fock equations are set up and solved numerically for continuum wavefunctions. Versions of this program held in the CPC repository in Mendeley Data AANC_v1_0; MCDF; 10.1016/0010-4655(80)90041-7 AANC_v2_0; CONTWVG; 10.1016/0010-4655(93)90136-Z AANC_v3_0; CONTWVSA version 1.0; 10.1016/S0010-4655(01)00208-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)