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Spin projected EHF method: Calculations for a four-electron model system

✍ Scribed by I. Mayer

Book ID
104578477
Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
506 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The spin projected extended Hartree‐Fock equations for successive optimization of the orbitals are derived for the four‐electron case and applied to butadiene in the PPP approximation. The method shows an excellent convergence and gives 91.4% of the correlation energy for the given model‐Hamiltonian.

📜 SIMILAR VOLUMES

Spin-projected EHF method. III. Applicat
Spin-projected EHF method. III. Applications to π-electron systems
✍ I. Mayer; M. Kertész 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 462 KB

## Abstract The surely convergent procedure to obtain extended Hartree–Fock (EHF) solutions of the spin‐projected scheme, for which the equations are given in Part II, is applied to eleven π‐electronic systems with 2–10 electrons at the PPP level of integral approximations. The method takes into ac

Spin-projected EHF method. II. The equat
Spin-projected EHF method. II. The equations for successive optimization of the orbitals in the many-electron case
✍ I. Mayer; J. Kondász 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 399 KB

## Abstract The extended Hartree–Fock equations of the spin‐projected scheme are derived in a form suitable for the construction of a surely convergent method of solution using successive optimization of the individual orbitals. The derivation is based on a specific form of the generalized Brilloui

Half-Projected and Projected Hartree-Foc
Half-Projected and Projected Hartree-Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems
✍ Yves G. Smeyers; L. Doreste-Suarez 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 552 KB

## Abstract The half‐projected Hartree‐Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants, which contains only spin eigenfunctions with even quantum number. Using a self‐consistent procedure based on the generalized Brillouin's theorem, the RHF, HP