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Jan Jensen edited section_Introduction_Use_of_PM6__.tex
over 8 years ago
Commit id: 1a6167290c08fe57b4bc5e47475235f225e3dc43
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\section{Introduction}
Accurate benchmarks great help in developing more accurate semi-empirical methods. Especially true for intermolecular interactions. There are fewer benchmark sets for barrier heights. Unlike intermolecular interaction benchmarks tend to be less representative of biologically relevant reactions. Here we xx
Use of PM6, OMDx, and DFTB in QM/MM studies of barrier heights? Hediger's work.
Promise of semi-empirical in high throughput screening. Screening of barrier heights. SE reasonably accurate for intermolecular interactions and this has allowed Grimme ..