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1999•International Journal of Quantum ChemistryRequires access

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

Hiroshi Ichikawa, Atsushi Yoshida

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Abstract

We proposed a complete calculation scheme for attributing the total energy by the Hartree–Fock theory to atoms (EA) and the region between two atoms (EAB). It was pointed out that the conventional method using the Fock matrix includes a large amount of mutual contamination in both EA and EAB. 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

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What this paper is about

We proposed a complete calculation scheme for attributing the total energy by the Hartree–Fock theory to atoms (EA) and the region between two atoms (EAB). It was pointed out that the conventional method using the Fock matrix includes a large amount of mutual contamination in both EA and EAB. 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

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Available abstract

We proposed a complete calculation scheme for attributing the total energy by the Hartree–Fock theory to atoms (EA) and the region between two atoms (EAB). It was pointed out that the conventional method using the Fock matrix includes a large amount of mutual contamination in both EA and EAB. 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

Key concepts: Hartree–Fock method, Total energy, Fock space, Scheme (mathematics), Scaling, Energy (signal processing), Fock matrix, Quantum mechanics

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