Spin-orbital correlations for systems in configuration
β Scribed by M. Cuoco; F. Forte; C. Noce
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 135 KB
- Volume
- 378-380
- Category
- Article
- ISSN
- 0921-4526
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π 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 spinβorbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su
We present a graphical technique for generating and indexing spin monomials of high-spin systems. The procedure consists of developing a graph with at most n line segments from each node in a given row to the one immediately lower, where n is the multiplicity of single-particle spin function. The pa