The instability conditions of the restricted Hartree—Fock (RHF) solutions in the doublet state
✍ Scribed by Kizashi Yamaguchi; Takayuki Fueno
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 404 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The traditional description of pseudo-Jahn᎐Teller molecular configuration instability based on Bader's formula for the curvature of the adiabatic potential is reconsidered in order to make it consistent with straightforward calculations of the ground-state energy surface within Hartree᎐Fock᎐Roothaan
An instability condition is derived for the Hartree-Fock solution so that it can be applied to the system in which the highest occupied and the lowest unoccupied bands cross at the in-between point in the Brillouin zone. The instability check developed here is further applied to a metallic single-wa
Analysis of the restrIcted Hartree-Fock (RHF) ewhange potentml IS presented. In po1ymer.c chams, a reIatmn between the short-rangeness of the exchange and the ener\_w gap IS observed. In metalhc systems, the exchange IS of long-range and correlation corrections are expected to be unportant The vahdl