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Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs

✍ Scribed by M. Kohout; K. Pernal; F. R. Wagner; Yu. Grin


Book ID
105885854
Publisher
Springer
Year
2005
Tongue
English
Weight
284 KB
Volume
113
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Electron localizability indicators ELI a
✍ Viktor Bezugly; Pawel Wielgus; Frank R. Wagner; Miroslav Kohout; Yuri Grin πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 237 KB

## Abstract Electron localizability indicators based on the same‐spin electron pair density and the opposite‐spin 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
✍ Viktor Bezugly; Pawel Wielgus; Miroslav Kohout; Frank R. Wagner πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 928 KB

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