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D4 - A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Welcome to the website of the latest version of the D4 dispersion correction. For the original idea of the atomic charge dependent dispersion correction refer to

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

For a detailed discussion on the here available method refer to

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth and Stefan Grimme, ChemRxiv, preprint. DOI: 10.26434/chemrxiv.7430216 (2018).
 

Resources


  • The source code of D4(EEQ) is provided here and can be used as standalone program dftd4 together with most quantum chemistry packages.
  • A precompiled binary is provided here.


 

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