Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size - Archive ouverte HAL Access content directly
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

(1) , (1) , (1)
1
Nicolas Ferré
Miquel Huix-Rotllant

Keywords

Fichier principal
Vignette du fichier
1.5115125.pdf (1.55 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive
Loading...

Dates and versions

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

Licence

Attribution - CC BY 4.0

Identifiers

Cite

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⟩
20 View
60 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More