Configuration interaction in the spin-polarized hartree–fock approximation
✍ Scribed by Charlotte Froese Fischer
- Book ID
- 104577888
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 384 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0020-7608
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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
The multiconfigurational coupled Hartree-Fock expression for the Fermi contact contnbution to the indirect nuclear spin-spin coupling constants is derived. Numerical calculations on Hz and FH indicate that the nuclear spin-spin coupling is \er)i difficult to describe in finite basis set calculations