✦ LIBER ✦

Use of unrestricted hartree-fock wave functions in RPA calculations

✍ Scribed by K. D. Jordan

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 482 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070756

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Unrestricted-Hartree–Fock wave functions

Unrestricted-Hartree–Fock wave functions approximating low-lying covalent states of ring π systems

✍ Katsufumi Hashimoto 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 678 KB

## Abstract We show that spin projected unrestricted‐Hartree–Fock (PUHF) wave functions are able to well approximate some low‐lying covalent states of ring π systems. The UHF wave functions belong to either the axial or torsional spin density wave class. Their spin structures are found to be approx

Unrestricted Hartree-Fock calculation of

Unrestricted Hartree-Fock calculation of spin densities in some xanthyl radicals

✍ N.K. Ray 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 229 KB

Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys

On the use of contracted basis functions

On the use of contracted basis functions in relativistic Hartree-Fock calculations

✍ F. Solliec; C. Mijoule; J.M. Leclercq 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 370 KB

Unrestricted Hartree-Fock calculations o

Unrestricted Hartree-Fock calculations of spin density distributions in some alkyl radicals

✍ N.K. Ray; P.T. Narasimhan 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 192 KB

## Spin density distributions in ethyl, isopropyl and t-butyl radicals have been obtained by employing the unrestricted Hartree-Fock procedures and using hyperconjugative and hyperconjugative-inductive models for the methyl group. The results are in quite good agreement with experiment.

Numerical calculation of localized (Wann

Numerical calculation of localized (Wannier) functions from ab-initio Hartree-Fock wave functions

✍ M. Kertész; J. Koller; A. Azman 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 226 KB

Comments on the use of unrestricted hart

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

✍ Kenneth D. Jordan; Robert Silbey 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 378 KB

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.