Abstract
AbstractThe so‐called “chemical Hamiltonian approach” (CHA) gives perfect a priori BSSE‐free description of weak intermolecular interactions, but has been found inappropriate for describing strong interactions taking place within a molecule. Here, we propose a simple modification of the CHA/F BSSE‐free SCF method, which retains all the good properties of the CHA/F method for the intermolecular case but can be used also to describe covalent and ionic interactions. This is vital for calculating whole potential surfaces of chemical reactions in a consistent manner, which was found impossible by using the a posteriori counterpoise correction method. Model calculations are presented for covalent and ionic chemical bonds and for a rare gas–proton system. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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