✦ LIBER ✦

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

✍ Scribed by Hiroshi Ichikawa; Atsushi Yoshida

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 252 KB
Volume: 71
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)71:1<35::aid-qua4>3.0.co;2-w

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✦ Synopsis

We proposed a complete calculation scheme for attributing the total Ž . energy by the Hartree᎐Fock theory to atoms E and the region between two atoms A Ž . E . It was pointed out that the conventional method using the Fock matrix includes a A B large amount of mutual contamination in both E and E . 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.