I. Generator of determinantal non-relativistic atomic states from spectroscopic notation, computation of matrix elements

Published: 01-01-1979| Version 1 | DOI: 10.17632/hszfsbdtsz.1
J.J. Labarthe


Title of program: TERM Catalogue Id: AAKU_v1_0 Nature of problem The program generates the decomposition of an atomic state into Slater determinants from its description in the usual spectroscopic notation. The output is directly usable by the program EXCGH. The program can also compute matrix elements and reduced matrix elements of operators a~, a+, a^(1/2), Sigma _i<j ... <k (w_i^(1) w_i^(1') ... w_j^(2) w_j^(2') ... w_k^(n)) as well as products of such operators coupled in any way. The results are given in an exact a*square root(b)/c*square root(d) form. Versions of this program held in the CPC repository in Mendeley Data AAKU_v1_0; TERM; 10.1016/0010-4655(79)90036-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)