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

Mots clés: Physics

Domaines: Chimie théorique et/ou physique

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⟩