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Improved uncoupled Hartree–Fock (IUCHF) perturbation methods and bounds for the second-order energy in coupled Hartree–Fock perturbation theory

✍ Scribed by H. Vogler

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 263 KB
Volume: 15
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560150617

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✦ Synopsis

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.

📜 SIMILAR VOLUMES

Improved perturbed uncoupled Hartree-Foc

Improved perturbed uncoupled Hartree-Fock (IUCHF) methods for second-order physical properties

✍ G. Ege; H. Vogler 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 385 KB

a) This term is named in ref. [lo] as E$ll/(l -k) vtith k = E :1 I/&~ll To get the total chemiclll shift one has to add another term. b) cf. ref. [9]. c) Chemical shift of the proton at the innermost hexagon. the ordinary UCHE: theory (with geometric approdmation). In the IUCHF-II method the singJe