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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

✍ Scribed by Chai, Jeng-Da; Head-Gordon, Martin

Book ID
111863566
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
540 KB
Volume
10
Category
Article
ISSN
1463-9076

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## 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