Tag: Basis sets

Quantum chemistry meets semi-classical potentials

Our new composite electronic structure methods is published and has been selected as JCP editor’s pick: J. Chem. Phys. 2018, 148, 064104. B97-3c combines a well-established density functional evaluated in compact orbital expansions with correction potentials yielding excellent molecular and

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PBEh-3c publication highlighted

Density functional theory, Chemical bonds, Molecular structure, Basis sets, Crystal structure

Our 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

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PBEh-3c: A popular new composite method

Density functional theory, Chemical bonds, Molecular structure, Basis sets, Crystal structure

Our article “Consistent structures and interactions by density functional theory with small basis sets for large molecules” is among the most read papers of J. Chem. Phys. in 2015.  We have implemented the PBEh-3c composite method in the current version

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