PBEh-3c publication highlighted

Density functional theory, Chemical bonds, Molecular structure, Basis sets, Crystal structureOur article “Consistent structures and interactions by density functional theory with small atomic orbital basis sets” by Stefan Grimme, Gerit Brandenburg, Christoph Bannwarth, and Andreas Hansen has been identified by Computational Chemistry Highlights as important recent paper in computational and theoretical chemistry.

“Most striking is the roughly “MP2-quality” (or slightly better) obtained for the non-covalent complexes in the S22/S66 sets and equilibrium structures (Be values) for medium-sized organic molecules in the ROT34 set.”

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  1. […] PCCP communication: The HSE-3c density functional based method combines the excellent results of PBEh-3c with the numerical robust screened exchange treatment based on the Henderson-Janesko-Scuseria […]

  2. […] the original article: J. Phys. Condens. Matter 30, 213001 (2018)Blog posts: HF-3c, PBEh-3c, HSE-3c, and […]