Decomposition and interpretation of the SCF interaction and deformation energies by the modified Pauli Blockade method

The SCF interaction energy in He … Li⁺, (H₂O) … HOH, and OC … BH₃ complexes is decomposed, using the original and modified-by-the-author Pauli Blockade (PB ) method of Gutowski and Piela. The changes of the dipole moment of the deformed constituents are similarly decomposed and discussed as some indices of the deformation. The deformation is due mainly to the electrostatic interaction, but in some cases, the valence repulsion deformation effects are dominant. The comparison of the PB technique with some other decompositions is discussed. The PB methods seem to be more widely applicable, e.g., they are applicable for small intermolecular distances and large basis sets. The modified PB method is less-time consuming than is the original one. © 1993 John Wiley & Sons, Inc.