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

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https://hal-amu.archives-ouvertes.fr/hal-02262433
Contributor : Miquel Huix-Rotllant <>
Submitted on : Friday, August 2, 2019 - 2:37:11 PM
Last modification on : Monday, April 20, 2020 - 11:04:02 AM
Long-term archiving on: : Wednesday, January 8, 2020 - 6:17:07 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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