Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches
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DOI: 10.1002/jcc.26830
Abstract: Optimized link bond parameters for the CαCβ bond of 22 different capped amino acid model systems have been determined at SCC DFTB/mio (self‐consistent charge density functional tight‐binding), SCC DFTB/3ob and GFNn‐xTB (n = 0, 1,… read more here.
Keywords: optimized link; link bond; tight binding; bond parameters ... See more keywords