A program for generating complete active spaces for relativistic atomic structure calculations

Published: 01-01-1993| Version 1 | DOI: 10.17632/6v6r23jgph.1
Farid A. Parpia,
Wasantha P. Wijesundera,
Ian P. Grant


Abstract Let J be the total angular momentum quantum number of an N-electron system; let P be the system's parity quantum number; let {nlj}, or equivalently {nk}, be an ordered set of subshells. The corresponding complete active space (CAS) is the set of configuration symmetry functions, {|γJ^P 〉}, generated from all permissible occupations and couplings that yield the required total angular momentum and parity. We present a program that generates CASs in jj coupling. Title of program: JJCAS Catalogue Id: ACNG_v1_0 Nature of problem Generation of complete active spaces [1,2] in the jj-coupling scheme for models of atomic electronic structure. Versions of this program held in the CPC repository in Mendeley Data ACNG_v1_0; JJCAS; 10.1016/0010-4655(93)90126-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)