Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs
β Scribed by M. Kohout; F. R. Wagner; Yu. Grin
- Book ID
- 105886175
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 348 KB
- Volume
- 119
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Analytic properties of charge densities associated with singlet and triplet electron pairs, Ο 0 (r) and Ο 1 (r), are presented. In an N-electron system with total spin S, distributions Ο 0 (r) and Ο 1 (r) are independent of the spin projection quantum number M (spin rotation invariance), as opposed
## Abstract Electron localizability indicators based on the sameβspin electron pair density and the oppositeβspin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction met
Electron localizability indicators ELI-D and ELIA based on the electron pair density are studied for the correlated ground-state wavefunctions of N 2 , O 2 , F 2 , and Ne 2 diatomics. Different basis sets and reference spaces are used for the multireference configuration interaction method following