✦ LIBER ✦

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

✍ Scribed by Song, Jong-Won; Watson, Mark A.; Nakata, Ayako; Hirao, Kimihiko

Book ID: 121704482
Publisher: American Institute of Physics
Year: 2008
Tongue: English
Weight: 547 KB
Volume: 129
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.3010372

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An improved long-range corrected hybrid

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

✍ Song, Jong-Won; Tokura, Seiken; Sato, Takeshi; Watson, Mark A.; Hirao, Kimihiko 📂 Article 📅 2007 🏛 American Institute of Physics 🌐 English ⚖ 428 KB

A semiempirical long-range corrected exc

A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

✍ 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