The construction of matrices of orthogonal operators for dN configurations
Description
Abstract This program calculates the matrix elements of orthogonal operators for d^Nconfigurations. These operators are used to describe the perturbing effects of electrostatic, magnetic and crossed magnetic-electrostatic interactions on an atomic configuration. The reason for using orthogonal operators is that the mean errors of the parameters, which are associated with these matrices, are smaller than those of the conventional type of parameters. Whereas some of the matrix elements were available ... Title of program: SPIN003 Catalogue Id: ACLA_v1_0 Nature of problem The perturbing effects of electrostatic, magnetic and crossed magnetic- electrostatic interactions on an atomic configuration can be taken into account by a complete set of orthogonal operators. The parameters associated with such operators can be extracted from the observed energy levels, and have smaller mean errors than conventional (non-orthogonal) parameters sets if determined by least squares fitting. Versions of this program held in the CPC repository in Mendeley Data ACLA_v1_0; SPIN003; 10.1016/0010-4655(93)90111-O This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)