A decomposition of the total energy at the HF-SCF level and at several levels of correlation. III: A study of the interaction in H2O-AlH2OH+NH3 at the Hartree-Fock self-consistent field level

The method of separated molecular orbitals (SMO) has already proved to be u seful for describing the energy partitioning at the Hartree-Fock (HF) level in several weakly interacting systems. In the present paper, the total ene rgy decomposition into different contributions according to the interacting units is discussed at the HF level for a zeolite model system. The effect of the basis set superposition is considered by the use of SMO in a simple and straightforward manner. (C) 1998 Elsevier Science B.V. All rights reser ved.