A more efficient version of the weights and NJSYM packages

Published: 1 January 1982| Version 1 | DOI: 10.17632/36vs7fp3cn.1
N.S. Scott, A. Hibbert


Title of program: WEIGHTS A MORE EFFICIENT VERSION Catalogue Id: ACQL_v3_0 [AAOM] Nature of problem In configuration interaction calculations, one wishes to evaluate the matrix of the Hamiltonian operator with respect to a basis set of configuration wave functions. The more difficult part of this procedure is to determine the two-electron interaction matrix elements. These matrix elements may be written as a weighted sum of radial Slater integrals. This program calculates the coefficients of these integrals. Versions of this program held in the CPC repository in Mendeley Data ACQL_v1_0; WEIGHTS; 10.1016/0010-4655(70)90037-8 ACQL_v2_0; WEIGHTS NEW VERSION; 10.1016/0010-4655(71)90051-8 ACQL_v3_0; WEIGHTS A MORE EFFICIENT VERSION; 10.1016/0010-4655(82)90054-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Atomic Physics, Computational Physics