BSSE-FREE 2ND-ORDER INTERMOLECULAR PERTURBATION-THEORY II - SAMPLE CALCULATIONS ON HYDROGEN-BONDED COMPLEXES

The second order BSSE-free intermolecular perturbation theory based on the 'Chemical Hamiltonian Approach' (CHA), which was developed in the first part of this paper is applied to several hydrogen bonded system s using a variety of different basis sets. The results show that the s econd order BSSE-free interaction energy is remarkably close to that o btained by the conventional MP2 interaction energy if the latter is pr operly CP corrected. This shows that these two independent and concept ually different approaches-the classical Boys-Bernardi scheme and the CHA method-strongly corroborate each other.