The modified Hartree–Fock self-consistent field equation

✍ Scribed by Conghao Deng

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 301 KB
• Volume: 23
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560230612

✦ Synopsis

Abstract

A one‐electron correlation operator is introduced into the Hartree–Fock self‐consistent field equation. The correlation operator is derived from the second‐order perturbation theory. Energies of atomic and molecular systems calculated from this modified Hartree–Fock equation are equal to that from second‐order perturbation of Hartree–Fock equation. The modified equation can also be solved self‐consistently by the LCAO approximation. We also presented the modified expressions for other operators.