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
        • ATOMIC
        • BANDSTRUCTURE
        • ET_COUPLING
        • FIT_CHARGE
        • LINRES
        • RESP
        • TDDFPT
        • TIP_SCAN
      • PW_DFT
      • QMMM
      • 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
  • PROPERTIES
  • TDDFPT
  • PRINT
  • Edit on GitHub

PRINT

Printing of information during the TDDFT run. [Edit on GitHub]

Subsections

  • BASIS_SET_FILE
  • DETAILED_ENERGY
  • FORCES
  • GUESS_VECTORS
  • ITERATION_INFO
  • MOS_MOLDEN
  • NAMD_PRINT
  • NTO_ANALYSIS
  • PROGRAM_BANNER
  • RESTART
  • SOC_PRINT
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