Complete one‐ and two‐center partitioning scheme for the total energy in the Hartree–Fock theory

We proposed a complete calculation scheme for attributing the total energy by the Hartree–Fock theory to atoms (E_A) and the region between two atoms (E_AB). It was pointed out that the conventional method using the Fock matrix includes a large amount of mutual contamination in both E_A and E_AB. The new scheme was derived from the basic expression of the total energy. Calculated results by the new scheme satisfy the theoretical requirements. The scaling effect on partitioned energies was also examined. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 35–46, 1999