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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

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✦ 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.


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