QUANTUM SIMILARITY MEASURES AND LOWDINS-TRANSFORM FOR APPROXIMATE DENSITY-MATRICES AND MACROMOLECULAR FORCES

The relations between the general form of Carbo's quantum similarity m easure and the similarity measure based on the Lowdin transform of app roximate density matrices are discussed. These relations provide the b asis for the study of macromolecular forces and small deformations of electron densities induced by limited changes of nuclear configuration s of both small and large molecules. (C) 1997 John Wiley & Sons, Inc.