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Simple DFT-D3

  • Installation
  • Tutorial
    • Computing interaction energies
    • Testing D3 damping parameters
  • How-to
    • How to use this library?
    • Suggesting references for D3 dispersion corrections
  • Comparison
  • API
    • Fortran API
    • C API
    • Python API
      • ASE Support
      • QCSchema Support
      • PySCF Support
  • Repository
  • Suggest edit

Tutorials

Tutorials#

This section contains tutorials on using D3.

  • Computing interaction energies
    • Literature
  • Testing D3 damping parameters
    • Using the Fortran API
    • Computing dispersion for reactions
    • Creating a parameter scanner
    • The command line driver
    • Adding output for the results
    • Supporting all damping functions
    • Summary

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Computing interaction energies

By Sebastian Ehlert

© Copyright 2019-2024, Sebastian Ehlert.