CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Properties
    • X-Ray Spectroscopy
    • Optical Spectroscopy
    • Infrared Spectroscopy
    • Raman Spectroscopy
    • Nuclear Magnetic Resonance
    • STM Images
    • Electron Transport
    • RESP Charges

References

  • Input Reference
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Properties
  • Edit on GitHub

Properties

  • X-Ray Spectroscopy
  • Optical Spectroscopy
  • Infrared Spectroscopy
  • Raman Spectroscopy
  • Nuclear Magnetic Resonance
  • STM Images
  • Electron Transport
  • RESP Charges
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