Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules

V. Q. Vuong (1) , J. Kuriappan (2) , M. Kubillus (2) , J. Kranz (2) , T. Mast (2) , Thomas Niehaus (3) , S. Irle (4) , M. Elstner (2)

1 The University of Tennessee [Knoxville]
2 KIT - Karlsruhe Institute of Technology
3 ILM - Institut Lumière Matière [Villeurbanne]
4 ORNL - Oak Ridge National Laboratory [Oak Ridge]

Mots clés: Quantum mechanics; Energy; Mathematical methods; Molecules; Nitrogen

Domaines: Chimie; Physique [physics]; Sciences de l'ingénieur [physics]

V. Q. Vuong, J. Kuriappan, M. Kubillus, J. Kranz, T. Mast, et al.. Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules. Abstracts of Papers of the American Chemical Society, 2018, 255. ⟨hal-02289872⟩