Continuum wavefunction solver for GRASP

Published: 01-01-1993| Version 1 | DOI: 10.17632/jbzvhz5tvt.1
W.F. Perger,
Z. Halabuka,
D. Trautmann


Abstract Relativistic V^(N-1)continuum orbitals are solved numerically within the framework of the GRASP code [K. Dyall et al., Comput. Phys. Commun. 55 (1989) 425]. Normalization is accomplished with a relativistic WKB method or curve fitting, depending on whether the core is an ion or is neutral. In the normalization, the phase shift (relative to hydrogen) is also calculated. The spacing of the radial grid at large distances is automatically determined to provide at least 10 grid points per half ... Title of program: CONTWVG Catalogue Id: AANC_v2_0 [ACNK] Nature of problem The relativistic Dirac-Fock equations are set up and solved numerically for continuum wavefunctions within the framework of the GRASP program, K.G. Dyall, et al, CPC 55(1989)425-456. 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)