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This article describes an implementation of Ehrenfest molecular dynamics based on TDDFT and Gaussian basis sets, optimized for hybrid QM–MM simulations in GPU. The present method makes use of the equations of motion proposed by Chen et al. (J Chem Phys 135:044126, 2011), which, at variance with previous formulations of the Ehrenfest dynamics, takes into account the movement of the localized basis...
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