A determinantal approach to spin-orbit configuration interaction
✍ Scribed by Merethe Sjøvoll; Odd Gropen; Jeppe Olsen
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 456 KB
- Volume
- 97
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin‐orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su
## Abstract Formulas for the calculation of matrix elements of the simplified operator of the spin‐orbit interaction for the configuration __n__~1~__l__^__N__^__n__~2~__l__ are deduced for the case when radial orbitals are nonorthogonal. The coefficients of the radial integrals are tabulated for th