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Journal Articles Journal of Chemical Physics Year : 2019

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

Nicolas Ferré
Miquel Huix-Rotllant

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hal-02262433 , version 1 (02-08-2019)

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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, 2019, 151 (4), pp.041102. ⟨10.1063/1.5115125⟩. ⟨hal-02262433⟩
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