Config: A GRACE tool for constructing configuration trees

Published: 01-01-1998| Version 1 | DOI: 10.17632/67j3s59xpy.1
David Maley,
Ivor Spence,
Peter Kilpatrick


Abstract This paper details Config, a graphical tool to assist in determining which configurations contribute to a particular CI expansion. It shows the resultant symmetries and electron distributions, and provides a means of viewing which symmetries result from which electron configurations, and vice versa. This data can be exported to a file in a form acceptable to other programs in the GRACE suite. In the past the consistency of such data presented to GRACE has relied on the ability of the user acc... Title of program: Config 1.0 Catalogue Id: ADJF_v1_0 Nature of problem In the computation of atomic scattering properties and processes using the R-matrix method, each atomic state of the N-electron target atom can be represented by a configuration interaction wave function. This wave function is a linear combination of configurational wave functions built from one-electron functions (shells), such that the angular momenta are coupled according to the theory of Racah algebra to form a total orbital angular momentum, total spin and total parity common to all configu ... Versions of this program held in the CPC repository in Mendeley Data ADJF_v1_0; Config 1.0; 10.1016/S0010-4655(98)00092-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)