A program to generate configuration-state lists

Published: 01-01-1991| Version 1 | DOI: 10.17632/k3v225f3r7.1
Charlotte Froese Fischer,
Bin Liu


Abstract The MCHF GENCL program generates coupled configuration states according to a number of rules. The latter includes single and double replacements from a reference set as well as specific replacements. All possible configuration states of an active set of orbitals may also be generated. The latter rule is particularly useful for few-electron systems. Title of program: MCHF_GENCL Catalogue Id: ABZV_v1_0 Nature of problem In configuration interaction calculations as well as variational MCHF calculations, the wave function is expanded in terms of configuration state functions. In complex atoms, the configuration state lists are best generated systematically according to rules. The present program embodies several rules which have been found useful in dealing with the problem of correlation. Versions of this program held in the CPC repository in Mendeley Data ABZV_v1_0; MCHF_GENCL; 10.1016/0010-4655(91)90135-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)