A program of generation and selection of configurations for the configuration interaction method in atomic calculations SELECTCONF

Published: 01-11-2005| Version 1 | DOI: 10.17632/dzgvhxdvby.1
P. Bogdanovich,
R. Karpuškienė,
A. Momkauskaitė


Abstract This program written in FORTRAN is aimed at generation and selection of the admixed configurations which are used in the theoretical calculations of atomic states by the configuration interaction (CI) method. The admixed configurations are generated and selected using the file of radial orbitals written down in the form adopted in the code [C. Froese Fischer, Comput. Phys. Comm. 43 (1987) 355] and other analogous codes. Selection of configurations is performed on the ground of evaluations in ... Title of program: SELECTCONF Catalogue Id: ADWD_v1_0 Nature of problem Due to the restricted possibilities of the computers and codes, which are employed, the practice of CI requires one to select and superimpose those configurations the usage of which happens to be the most effective. This program is designed for the selection of such admixed configurations. Versions of this program held in the CPC repository in Mendeley Data ADWD_v1_0; SELECTCONF; 10.1016/j.cpc.2005.06.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)