Quantum chemistry meets semi-classical potentials

b973c_morOur 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 condensed phase properties applicable to hundreds of atoms an a single computer node. B97-3c completes the hierarchy of “3c” low-cost electronic structure methods and is implemented in the program packages Crystal, Turbomole, and Orca.

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