Parametrization and Benchmark of Long-Range Corrected DFTB2...

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Journal of Chemical Theory and Computation 2017 / 12

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Vuong, Van Quan, Akkarapattiakal Kuriappan, Jissy, Kubillus, Maximilian, Kranz, Julian J., Mast, Thilo, Niehaus, Thomas A., Irle, Stephan, Elstner, Marcus
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00947
Date:
December, 2017
File:
PDF, 850 KB
english, 2017
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