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The relation between the open shell energy functional in the Roothaan method and the symmetry of the system

✍ Scribed by B. N. Plakhutin; G. T. Klimko; M. M. Mestechkin; G. M. Zhidomirov

Book ID
112367425
Publisher
Springer
Year
1987
Tongue
English
Weight
492 KB
Volume
23
Category
Article
ISSN
0040-5760

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The origin of energy functional in Rooth
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✍ G. T. Klimko; M. M. Mestechkin; B. N. Plakhutin; G. M. Zhidomirov; R. A. Evarest πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 819 KB

## Abstract Different methods of averaging of energy over the states of electronic configurations Ξ³^__N__^ (__n__~Ξ³~ = 1, 2, 3 and __N__ = 1, 2, …, 2__n__~Ξ³~ βˆ’ 1) leading to Roothaan' energy expression are considered. The consequent values of vector coupling coefficients (VCC) in energy functionals