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Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

Karno Schwinn 1 Nicolas Ferré 1 Miquel Huix-Rotllant 1 
1 ICR - Institut de Chimie Radicalaire
Keywords : Physics
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Submitted on : Friday, August 2, 2019 - 2:37:11 PM
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Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant. Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size. Journal of Chemical Physics, American Institute of Physics, 2019, 151 (4), pp.041102. ⟨10.1063/1.5115125⟩. ⟨hal-02262433⟩

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