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, J. Chem. Phys. 150, 154122 (2019). DOI: 10.1063/1.5090222
Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth and Stefan Grimme, ChemRxiv, preprint. DOI: 10.26434/chemrxiv.7430216 (2018).
Resources
- A GitHub repository is available here.