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Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

✍ Scribed by Miroslav Kohout; Katarzyna Pernal; Frank Richard Wagner; Yuri Grin

Book ID
105885731
Publisher
Springer
Year
2004
Tongue
English
Weight
360 KB
Volume
112
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Electron localizability indicators ELI a
Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom
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## 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

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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