Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation - Archive ouverte HAL
Article Dans Une Revue Journal of Physical Chemistry A Année : 2022

Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

Résumé

We present the implementation of trajectory surface-hopping nonadiabatic dynamics for a polarizable embedding QM/MM formulation. Time-dependent density functional theory was used at the quantum mechanical level of theory, whereas the molecular mechanics description involved the polarizable AMOEBA force field. This implementation has been obtained by integrating the surface-hopping program Newton-X NS with an interface between the Gaussian 16 and the Tinker suites of codes to calculate QM/AMOEBA energies and forces. The implementation has been tested on a photoinduced electrondriven proton-transfer reaction involving pyrimidine and a hydrogen-bonded water surrounded by a small cluster of water molecules and within a large water droplet.
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Dates et versions

hal-03778618 , version 1 (16-09-2022)

Identifiants

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Mattia Bondanza, Baptiste Demoulin, Filippo Lipparini, Mario Barbatti, Benedetta Mennucci. Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation. Journal of Physical Chemistry A, inPress, ⟨10.1021/acs.jpca.2c04756⟩. ⟨hal-03778618⟩
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