CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Properties

References

  • Input Reference
    • ATOM
    • DEBUG
    • EXT_RESTART
    • FARMING
    • FORCE_EVAL
    • GLOBAL
    • MOTION
    • MULTIPLE_FORCE_EVALS
    • NEGF
    • OPTIMIZE_BASIS
    • OPTIMIZE_INPUT
    • SWARM
    • TEST
    • VIBRATIONAL_ANALYSIS
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Input Reference
  • Edit on GitHub

Input Reference

Based on CP2K version 2024.1 (git:077bf32)

Top-level sections

  • ATOM
  • DEBUG
  • EXT_RESTART
  • FARMING
  • FORCE_EVAL
  • GLOBAL
  • MOTION
  • MULTIPLE_FORCE_EVALS
  • NEGF
  • OPTIMIZE_BASIS
  • OPTIMIZE_INPUT
  • SWARM
  • TEST
  • VIBRATIONAL_ANALYSIS
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