Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Overview of attention for article published in Journal of Chemical Physics, August 2021

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supplimentalに書いてた。ExcはLDA, HF, wHFと書いてある。density gradient, spin density gradient, kinetic、local HFとあるので、Rung 4 meta GGA型かね。分散力はD3(BJ)で入れてる。 https://t.co/PsB9k4t0E0

DeepMindのDFTの論文、GMTKN55、WTMAD-2でみると、3.89 (wB97X-V), 3.81 (DM21), 3.2 (wB97M-V) となってて、DM21の汎関数の世代は何だろ。結果はだいたいDM21はwB97X-V, M-Vの間くらい。https://t.co/EN28EUxdo7

RT @TheoChem_EHU: Check out the latest paper on the @QChemSoftware including @dcasanova_dipc, Abel Carreras and @eloy_raco from our lab @DI…

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package https://t.co/uubi09908S

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