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
      • BSSE
      • DFT
      • EIP
      • EMBED
      • EXTERNAL_POTENTIAL
      • MIXED
      • MM
      • NNP
      • PRINT
      • PROPERTIES
      • PW_DFT
      • QMMM
        • CELL
        • FORCEFIELD
        • FORCE_MIXING
        • IMAGE_CHARGE
        • INTERPOLATOR
        • LINK
        • MM_KIND
        • PERIODIC
        • PRINT
        • QM_KIND
        • WALLS
      • RESCALE_FORCES
      • SUBSYS
    • 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
  • FORCE_EVAL
  • QMMM
  • PRINT
  • Edit on GitHub

PRINT

Section of possible print options specific of the QMMM code. [Edit on GitHub]

Subsections

  • DERIVATIVES
  • DIPOLE
  • GRID_INFORMATION
  • IMAGE_CHARGE_INFO
  • IMAGE_CHARGE_RESTART
  • MM_POTENTIAL
  • PERIODIC_INFO
  • PGF
  • POTENTIAL
  • PROGRAM_BANNER
  • PROGRAM_RUN_INFO
  • QMMM_CHARGES
  • QMMM_LINK_INFO
  • QMMM_MATRIX
  • QS_DERIVATIVES
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