COMPLETE ONE-CENTER AND 2-CENTER PARTITIONING SCHEME FOR THE TOTAL-ENERGY IN THE HARTREE-FOCK THEORY

Authors
ICHIKAWA H YOSHIDA A
Citation
H. Ichikawa et A. Yoshida, COMPLETE ONE-CENTER AND 2-CENTER PARTITIONING SCHEME FOR THE TOTAL-ENERGY IN THE HARTREE-FOCK THEORY, International journal of quantum chemistry, 71(1), 1999, pp. 35-46
Citations number
25
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
71
Issue
1
Year of publication
1999
Pages
35 - 46
Database
ISI
SICI code
0020-7608(1999)71:1<35:COA2PS>2.0.ZU;2-K
Abstract
We proposed a complete calculation scheme for attributing the total en ergy 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 usin g the Fock matrix includes a large amount of mutual contamination in b oth 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. (C) 1999 John Wiley & Sons, Inc.