CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
    • QM/MM with Built-in Force Field
    • QM/MM with Gromacs
    • Polarizable Force Field
    • Implicit Solvation
    • Image Charges
  • Sampling
  • Optimization
  • Properties

References

  • Input Reference
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • QM/MM
  • Edit on GitHub

QM/MM

  • QM/MM with Built-in Force Field
  • QM/MM with Gromacs
  • Polarizable Force Field
  • Implicit Solvation
  • Image Charges
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