Molecular Physics· 2017Q3· Review
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- 2,319citations
- Q3SCImago
- 2017year
Short summary
A review benchmarks 200 density functionals on a database of nearly 5000 data points, finding that state-of-the-art functionals approach desired accuracy for many applications, with ωB97M-V identified as a highly promising functional.
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Atomic and Molecular Physics, and OpticsPhysics and Astronomy