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Bounds for Hartree-Fock perturbation theory

✍ Scribed by B. L. Burrows

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
345 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Upper and lower bounds for the second‐order energy in both coupled and uncoupled Hartree‐Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.

📜 SIMILAR VOLUMES

Improved uncoupled Hartree–Fock (IUCHF)
Improved uncoupled Hartree–Fock (IUCHF) perturbation methods and bounds for the second-order energy in coupled Hartree–Fock perturbation theory
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## Abstract Different kinds of improved uncoupled Hartree–Fock methods are proposed for the calculation of second‐order perturbation energies. Using these methods inequalities are derived for the error of the uncoupled procedure with geometric approximation.

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A zero-order wave function of a dimer is defined as the antisymmetrized product of monomer Hartree᎐Fock wave functions. A symmetry-adapted many-body perturbation theory is developed up to the third order to obtain interaction energies at the Hartree᎐Fock level. Correlation effects are accounted for