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

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posted on 06.12.2019 by 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)

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