✦ LIBER ✦

Relativistic self-consistent field (RSCF) theory for open-shell molecules

✍ Scribed by Gulzari Malli

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 318 KB
Volume: 73
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80706-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Spin-restricted open-shell self-consiste

Spin-restricted open-shell self-consistent-field theory

✍ Ernest R. Davidson 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 210 KB

A method is given for eliminating the off-diagonal lqrangian multipliers which appear in open-shell SCF theory. This lcads to a set of coupled eigenvalue equations which is easily solved for a new guess to the SCF orbit&. This proccdurc has proven more conveient than many others now in use.

Ab initio Dirac—Fock self-consistent fie

Ab initio Dirac—Fock self-consistent field calculations for open-shell heavy-atom systems: bonding in AuH+ ion

✍ Yasuyuki Ishikawa; Gulzari L. Malli; N.C. Pyper 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 312 KB

A Dirac-Fock self-consistent field scheme for open-shell molecules is implemented in terms of the generalized coupling operator formalism. The method is applied to the ground state Ft/2 of the AuH + ion in order to evaluate the effects of relativity on chemical bonding of this species. The effects o

Open-shell multi-configuration self-cons

Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene

✍ Harold Basch 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 446 KB

Open-shell multi-configuration self-consistent-field calculations are reported for the lowest energy '(n, z\*) state of planar ethylene. The confiyration basis consists of, at most, the four 'BI, states that can be constructed by aIlowing variable occupancy of only the u, rr, IT\*, and D\* molecular