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Variational principle for localized Hartree-Fock orbitals

✍ Scribed by V. A. Kuprievich

Book ID
112359478
Publisher
Springer
Year
1984
Tongue
English
Weight
517 KB
Volume
20
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

New β€œlocalized orbitals” appropriate for
New β€œlocalized orbitals” appropriate for post-Hartreeβ€”Fock calculations
✍ Jun Maki; Hiroya Yamagishi; Takeshi Noro; Fukashi Sasaki; Yuicihi Yamamoto πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 721 KB

In this work, we propose a new orbital set based on density matrices of subsystems. Most of the resultant orbitals are localized in the subsystems and resemble the natural orbitals of the subsystems. Correlation between two electrons, each in a distant localized orbital, should be small and the corr