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Spin-orbit interaction matrices for the f3 configuration

✍ Scribed by H.U. Rahman

Publisher
Elsevier Science
Year
1970
Weight
184 KB
Volume
45
Category
Article
ISSN
0031-8914

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πŸ“œ SIMILAR VOLUMES

Gradients for configuration interaction
Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework
✍ Giovanni Granucci; Maurizio Persico πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 182 KB

## 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