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

✍ Scribed by G. Ege; H. Vogler

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
385 KB
Volume
31
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 singJet excitation energiesI?! have to be calculated but no time consuming iteration procedure is needed as in the CHF theory which becomes very laborious with large molecules.

📜 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
✍ H. Vogler 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB

## 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.

Kramers' unrestricted Hartree–Fock and s
Kramers' unrestricted Hartree–Fock and second-order Møller–Plesset perturbation methods using relativistic effective core potentials with spin–orbit operators: Test calculations for HI and CH3I
✍ Yong Suk Kim; Sang Yeon Lee; Won Seok Oh; Bo Hyun Park; Young Kyu Han; Su Jin Pa 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB 👁 1 views

The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict