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

dataset

posted on 06.12.2019 by Farid A. Parpia, Wasantha P. Wijesundera, Ian P. Grant#### dataset

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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)