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

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https://hal-univ-lyon1.archives-ouvertes.fr/hal-02289867
Contributor : Marie-Gabrielle Chautard <>
Submitted on : Tuesday, September 17, 2019 - 10:59:05 AM
Last modification on : Wednesday, September 18, 2019 - 1:09:52 AM

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V. Q. Vuong, J. A. Kuriappan, M. Kubillus, J. J. Kranz, T. Mast, et al.. Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules. Journal of Chemical Theory and Computation, 2018, 14, pp.115-125. ⟨10.1021/acs.jctc.7b00947⟩. ⟨hal-02289867⟩

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