𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comments on the use of unrestricted hartree—fock theory in orbital energy crossing

✍ Scribed by Kenneth D. Jordan; Robert Silbey

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
378 KB
Volume
18
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Curve crossing in a simple two-electron two-orbital model is considered. It is shown that the spin density wave (SDIi? solution has the correct crossing points and is closest to the exact solution of ali single determinants.

📜 SIMILAR VOLUMES

Perturbative calculation of the Hartree–
Perturbative calculation of the Hartree–Fock interaction energy using orthogonalized orbitals
✍ Vladimír Lukeš; Viliam Laurinc; Stanislav Biskupič 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 115 KB 👁 2 views

A many-body perturbation theory based on the partitioning of the dimer Hamiltonian, formulated in an orthogonalized basis set, is used for the calculation of Ž . Ž . interaction energies at the Hartree᎐Fock HF level. Numerical results for the HF and 2 Ž . H O systems in selected geometries are prese

On Rüdenberg's integral approximations a
On Rüdenberg's integral approximations and their unrestricted and combined use in molecular orbital theories of Hartree–Fock type
✍ Wolfhard Koch 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 306 KB

Rudenberg's well-known letter of 1951 contains two implications which ¨Ž . still have not been employed so far in numerical computations: 1 Whenever all types of attraction and repulsion integrals are subject to the Rudenberg approximations in its simplest form partially known already from Mulliken

Calculation of the Fermi contact term in
Calculation of the Fermi contact term in some transition metal complexes from unrestricted Hartree—Fock molecular orbitals
✍ G. de Brouckère; N.J. Trappeniers; C.A. Ten Seldam 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 287 KB

A msterdarn, The ~et~~er~l~~s (213rir prrb!icution of ihe Vtru der Wads Fund) Received 8 May19i3 A semi-empirical unrestricted Hytree-Fock MO method has been developed for the purpose of calculating the Fermi contact term Ln trsnsition metal complexes. An application tu the systems CuCIiand hinCl:-,