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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

How-to guides

How-to guides#

This section contains guides on how to use D3 for your applications.

  • How to use this library?
    • Compute energy with rational damping
    • Disable selected atoms with ghost indices
  • Suggesting references for D3 dispersion corrections

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Testing D3 damping parameters

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How to use this library?

By Sebastian Ehlert

© Copyright 2019-2024, Sebastian Ehlert.