Reimplementation of D3 dispersion correction

This pages describe the usage and functionality of s-dftd3 reimplementation of the D3 dispersion correction. The s-dftd3 project aims to provide a user-friendly and uniform interface to the D3 dispersion model and for the calculation of DFT-D3 dispersion corrections.

• Installation
  • Installing from conda
  • Building from source
    • Meson based build
    • CMake based build
    • Fpm based build
  • Python extension module
    • Using pip
    • Using meson
• Comparison
  • Users of this library
• API
  • Fortran API
    • Handling of geometries and structure
    • Error handling
    • Performing calculations
  • C API
    • Error handling
    • Structure data
    • Performing calculations
  • Python API
    • ASE Support
    • QCSchema Support
    • PySCF Support
    • DFTD3Dispersion
      • DFTD3Dispersion.dump_flags()
      • DFTD3Dispersion.kernel()
      • DFTD3Dispersion.reset()
    • energy()
    • grad()
    • Library interface
      • Structure
        • Structure
          • Structure.update()
      • DispersionModel
        • DispersionModel
          • DispersionModel.get_dispersion()
          • DispersionModel.get_pairwise_dispersion()
          • DispersionModel.set_realspace_cutoff()
      • DampingParam
        • DampingParam
      • RationalDampingParam
        • RationalDampingParam
      • ZeroDampingParam
        • ZeroDampingParam
      • ModifiedRationalDampingParam
        • ModifiedRationalDampingParam
      • ModifiedZeroDampingParam
        • ModifiedZeroDampingParam
      • OptimizedPowerDampingParam
        • OptimizedPowerDampingParam
    • QCSchema support
    • ASE support
    • PySCF support
    • Literature