DFT-D4 dispersion correction

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

• Recipes
  • Installing DFT-D4
    • Installing from conda-forge
    • FreeBSD ports
    • Building from source
      • Using Meson
      • Using CMake
  • Using DFT-D4 in Vasp
• References
  • Fortran API
    • Handling of geometries and structure
    • Error handling
  • C API
    • Error handling
    • Structure data
    • Dispersion model
    • Damping parameters
    • Calculation entrypoints
  • Python API
    • ASE Support
    • DFTD4
      • DFTD4.add_calculator()
      • DFTD4.calculate()
      • DFTD4.reset()
      • DFTD4.set()
    • QCSchema Support
    • run_qcschema()
    • PySCF Support
    • DFTD4Dispersion
      • DFTD4Dispersion.dump_flags()
      • DFTD4Dispersion.kernel()
      • DFTD4Dispersion.reset()
    • energy()
    • grad()
    • Library interface
      • Structure
        • Structure
          • Structure.update()
      • DispersionModel
        • DispersionModel
          • DispersionModel.get_dispersion()
          • DispersionModel.get_pairwise_dispersion()
          • DispersionModel.get_properties()
      • DampingParam
        • DampingParam
          • DampingParam.load_param()
          • DampingParam.new_param()