Semi-empirical/Reactive Forcefields

(updated )

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Semi-empirical methods

xTB

  • https://xtb-docs.readthedocs.io/en/latest/
  • GFN-xTB: Journal of Chemical Theory and Computation (2017), 13 (5), 1989
  • GBSA for xTB: C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci. 2020, 11, e01493.
  • GFN2-xTB: Journal of Chemical Theory and Computation (2019), 15 (3), 1652
  • ALPB for xTB2: S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput. 2021, 17, 4250.

DFTB

  • https://dftb.org/
  • International Journal of Quantum Chemistry (1996), 58 (2), 185
  • Physical Review B: Condensed Matter and Materials Physics (1998), 58 (11), 7260

PMx

  • PM6: Journal of Molecular Modeling (2007), 13 (12), 1173
  • PM7: Journal of Molecular Modeling (2013), 19 (1), 1
  • Lanthonoids SPARKLE/PM6: Journal of Chemical Theory and Computation (2010), 6 (7), 2019
  • Lanthonoids SPARKLE/PM7: Journal of Chemical Theory and Computation (2013), 9 (8), 3333

OMx

  • Theoretical Chemistry Accounts (2000), 103 (6), 495
  • Journal of Chemical Theory and Computation (2016), 12 (3), 1082

ReaxFF

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