most citedAnalytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size

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physics.chem-ph2020★ 30 cited

Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size

Miquel Huix-Rotllant, Nicolas Ferré

Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge dis…