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Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

✍ Scribed by Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping; Chai, Jeng-Da

Book ID
117999913
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
543 KB
Volume
9
Category
Article
ISSN
1549-9618

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πŸ“œ SIMILAR VOLUMES

Semiempirical GGA-type density functiona
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
✍ Stefan Grimme πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 223 KB

## Abstract A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997 and is explicitly parameterized by including damped atom‐pairwise dispersion corrections o