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An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

✍ Scribed by Song, Jong-Won; Tokura, Seiken; Sato, Takeshi; Watson, Mark A.; Hirao, Kimihiko


Book ID
120432784
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
428 KB
Volume
127
Category
Article
ISSN
0021-9606

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A semiempirical long-range corrected exc
✍ Jong-Won Song; Daoling Peng; Kimihiko Hirao 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 428 KB

## Abstract We applied an improved long‐range correction scheme including a short‐range Gaussian attenuation (LCgau) to the Becke97 (B97) exchange correlation functional. In the optimization of LCgau‐B97 functional, the linear parameters are determined by least squares fitting. Optimizing μ paramet