Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups
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DOI: 10.1107/s2052520624010072
Abstract: An algorithm for dramatically reducing the number of QM calculations required to derive a flexibility model of molecules, whilst retaining the accuracy necessary for Crystal Structure Prediction, is presented. Torsional group partitioning can make previously… read more here.
Keywords: energy initio; crystal; efficient representation; accurate efficient ... See more keywords