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Search results for: qm/mm

Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research Data
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- J. Dziedzic
This dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).

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