𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Roothaan's open shell theory from the viewpoint of an orthogonal group

✍ Scribed by G. T. Klimko; M. M. Mestechkin

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
914 KB
Volume
37
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Explicit equations for the constants a and b of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the “seniority” quantum number. The state with off‐diagonal long‐range order can appear in the framework of the Roothaan scheme for the quasidegenerate system as an alternative to the Hund rule. Admissible many‐electron states are established for all configurations of the icosahedral symmetry group systems, and corresponding a and b coefficients are calculated.

📜 SIMILAR VOLUMES

Computation of ionization potentials usi
Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory
✍ Xiangzhu Li; Josef Paldus 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 766 KB

The unitary group based open-shell state specific (SS) coupled-cluster (CC) theory is used to compute energies and ionization potentials for several electronic states of methylene, using a double-zeta plus polarization basis set model. The results are compared with the exact full configuration inter