The method of predicate least squares refinement

Mills, I. (1998) The method of predicate least squares refinement. In: Ernesti, A., Hutson, J. M. and Wright, N. J. (eds.) Fashioning a model: optimization methods in chemical physics. Daresbury Laboratories, Warrington, UK. ISBN 0952273640

Abstract/Summary

Parameters to be determined in a least squares refinement calculation to fit a set of observed data may sometimes usefully be `predicated' to values obtained from some independent source, such as a theoretical calculation. An algorithm for achieving this in a least squares refinement calculation is described, which leaves the operator in full control of the weight that he may wish to attach to the predicate values of the parameters.