Chemical Physics Letters, Vol.382, No.3-4, 265-269, 2003
An exact chemical decomposition scheme for the molecular energy
A very simple scheme is proposed to present the SCF molecular energy exactly as a sum of one- and two-center (mono- and diatomic) energy components, accounting for the bond formation, non-bonded repulsion, promotion etc. effects on the chemical energy scale. Generalization to the correlated case is expected to be straightforward. (C) 2003 Elsevier B.V. All rights reserved.