DFT-D4 dispersion correction

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DFT-D4 dispersion correction#

License Version CI Documentation API docs Coverage

This pages describe the usage and functionality of dftd4 library. The dftd4 project provides an implementation of the generally applicable, charge dependent London-dispersion correction, termed DFT-D4.

References#

  • Eike Caldeweyher, Christoph Bannwarth and Stefan Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215

  • Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth and Stefan Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 chemrxiv: 10.26434/chemrxiv.7430216

  • Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert and Stefan Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A chemrxiv: 10.26434/chemrxiv.10299428

  • Marvin Friede, Sebastian Ehlert, Stefan Grimme and Jan-Michael Mewes, J. Chem. Theory Comput., 2023, 19 (22), 8097-8107. DOI: 10.1021/acs.jctc.3c00717

  • Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen and Markus Bursch, Phys. Chem. Chem. Phys., 2024, 26, 21379-21394. DOI: 10.1039/D4CP01514B

  • Nikolay V. Tkachenko, Linus B. Dittmer, Rebecca Tomann and Martin Head-Gordon, J. Phys. Chem. Lett., 2024, 15, 42, 10629–10637. DOI: 10.1021/acs.jpclett.4c02653 chemrxiv: 10.26434/chemrxiv-2024-31x2z

Citations can also be viewed via dftd4 –citation or in the BibTeX file.

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