CP2K

Getting Started

  • Build from Source
  • Build with Spack
  • Install from Distribution
  • Run first Calculation

Methods

  • Density Functional Theory
    • Gaussian Plane Wave
    • Gaussian Augmented Plane Waves
    • Hartree-Fock Exchange
      • HFX with ADMM
      • HFX-RI for Γ-Point (non-periodic)
      • HFX-RI with k-Points
    • Local Resolution of Identity
    • Constrained DFT
    • Linear Scaling DFT
    • K-Points
    • Basis Sets
    • Pseudopotentials
    • How to Converge the CUTOFF and REL_CUTOFF
  • Post Hartree-Fock
    • Preliminaries
    • Møller–Plesset Perturbation Theory
    • Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2
    • Low-scaling post Hartree-Fock
  • Semi-Empiricals
    • eXtended Tight Binding
    • Density Functional Tight Binding
  • Machine Learning
    • Nequip and Allegro
    • Neural Network Potentials
    • PAO-ML
    • DeePMD-kit
    • Atomic Cluster Expansion (ACE)
  • Embedding
    • Kim-Gordon
    • Quantum Embedding Theories
  • QM/MM
    • QM/MM with Built-in Force Field
    • QM/MM with Gromacs
    • Polarizable Force Field
    • Implicit Solvation
    • Image Charges
  • Sampling
    • Molecular Dynamics
    • Metadynamics
    • Path Integrals
    • Surface Hopping with NEWTON-X
    • i-PI
    • Monte Carlo
    • Langevin Dynamics
    • Real-Time Propagation and Ehrenfest MD
  • Optimization
    • Geometry Optimisation
    • Nudged Elastic Band
  • Properties
    • Optical Spectroscopy
      • Time-Dependent DFT
      • GW + Bethe-Salpeter equation
      • Real-Time Bethe-Salpeter Propagation
    • X-Ray Spectroscopy
      • X-Ray Absorption from ΔSCF
      • X-Ray Absorption from TDDFT
      • X-Ray Absorption from RTP and \(\delta\)-Kick perturbation
      • X-Ray Ab-Initio Correction Scheme
    • Infrared Spectroscopy
    • Raman Spectroscopy
    • Electronic band structure from GW
    • Nuclear Magnetic Resonance
    • STM Images
    • RESP Charges

Technologies

  • Eigensolvers
    • cuSOLVERMp
    • DLA-Future
    • ELPA

References

  • Input Reference
    • ATOM
      • AE_BASIS
        • BASIS
      • METHOD
        • EXTERNAL_VXC
        • XC
        • ZMP
      • OPTIMIZATION
      • POTENTIAL
        • ECP
        • GTH_POTENTIAL
      • POWELL
      • PP_BASIS
        • BASIS
      • PRINT
        • ADMM
        • ANALYZE_BASIS
        • BASIS_SET
        • FIT_BASIS
        • FIT_DENSITY
        • FIT_KGPOT
        • FIT_PSEUDO
        • GEOMETRICAL_RESPONSE_BASIS
        • METHOD_INFO
        • ORBITALS
        • POTENTIAL
        • PROGRAM_BANNER
        • RESPONSE_BASIS
        • SCF_INFO
        • SEPARABLE_GAUSSIAN_PSEUDO
        • UPF_FILE
    • DEBUG
      • PROGRAM_RUN_INFO
        • EACH
    • EXT_RESTART
    • FARMING
      • JOB
      • PROGRAM_RUN_INFO
        • EACH
      • RESTART
        • EACH
    • FORCE_EVAL
      • BSSE
        • CONFIGURATION
        • FRAGMENT
        • FRAGMENT_ENERGIES
        • PRINT
      • DFT
        • ACTIVE_SPACE
        • ALMO_SCF
        • AUXILIARY_DENSITY_MATRIX_METHOD
        • DENSITY_FITTING
        • EFIELD
        • ENERGY_CORRECTION
        • EXCITED_STATES
        • EXTERNAL_DENSITY
        • EXTERNAL_POTENTIAL
        • EXTERNAL_VXC
        • HARRIS_METHOD
        • KG_METHOD
        • KPOINTS
        • LOCALIZE
        • LOW_SPIN_ROKS
        • LS_SCF
        • MGRID
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
        • QS
        • REAL_TIME_PROPAGATION
        • RELATIVISTIC
        • SCCS
        • SCF
        • SCRF
        • SIC
        • SMEAGOL
        • TRANSPORT
        • XAS
        • XAS_TDP
        • XC
      • EIP
        • PRINT
      • EMBED
        • MAPPING
        • PRINT
      • EXTERNAL_POTENTIAL
      • MIXED
        • COUPLING
        • GENERIC
        • LINEAR
        • MAPPING
        • MIXED_CDFT
        • PRINT
        • RESTRAINT
      • MM
        • FORCEFIELD
        • NEIGHBOR_LISTS
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
      • NNP
        • BIAS
        • MODEL
        • PRINT
      • PRINT
        • DISTRIBUTION
        • DISTRIBUTION1D
        • DISTRIBUTION2D
        • FORCES
        • GRID_INFORMATION
        • GRRM
        • PROGRAM_RUN_INFO
        • SCINE
        • STRESS_TENSOR
        • TOTAL_NUMBERS
      • PROPERTIES
        • ATOMIC
        • BANDSTRUCTURE
        • ET_COUPLING
        • FIT_CHARGE
        • LINRES
        • RESP
        • TDDFPT
        • TIP_SCAN
      • PW_DFT
        • CONTROL
        • ITERATIVE_SOLVER
        • MIXER
        • PARAMETERS
        • PRINT
        • SETTINGS
      • QMMM
        • CELL
        • FORCEFIELD
        • FORCE_MIXING
        • IMAGE_CHARGE
        • INTERPOLATOR
        • LINK
        • MM_KIND
        • PERIODIC
        • PRINT
        • QM_KIND
        • WALLS
      • RESCALE_FORCES
      • SUBSYS
        • CELL
        • COLVAR
        • COORD
        • CORE_COORD
        • CORE_VELOCITY
        • KIND
        • MULTIPOLES
        • PRINT
        • RNG_INIT
        • SHELL_COORD
        • SHELL_VELOCITY
        • TOPOLOGY
        • VELOCITY
    • GLOBAL
      • DBCSR
        • ACC
        • TENSOR
      • FM
      • FM_DIAG_SETTINGS
      • GRID
      • PRINT
        • EACH
      • PRINT_ELPA
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • REFERENCES
        • EACH
      • TIMINGS
        • EACH
    • MOTION
      • BAND
        • BANNER
        • CI_NEB
        • CONVERGENCE_CONTROL
        • CONVERGENCE_INFO
        • ENERGY
        • OPTIMIZE_BAND
        • PROGRAM_RUN_INFO
        • REPLICA
        • REPLICA_INFO
        • STRING_METHOD
      • CELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • CONSTRAINT
        • COLLECTIVE
        • COLVAR_RESTART
        • CONSTRAINT_INFO
        • FIXED_ATOMS
        • FIX_ATOM_RESTART
        • G3X3
        • G4X6
        • HBONDS
        • LAGRANGE_MULTIPLIERS
        • VIRTUAL_SITE
      • DRIVER
      • FLEXIBLE_PARTITIONING
        • CONTROL
        • WEIGHTS
      • FREE_ENERGY
        • ALCHEMICAL_CHANGE
        • FREE_ENERGY_INFO
        • METADYN
        • UMBRELLA_INTEGRATION
      • GEO_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
        • TRANSITION_STATE
      • MC
        • AVBMC
        • MAX_DISPLACEMENTS
        • MOVE_PROBABILITIES
        • MOVE_UPDATES
      • MD
        • ADIABATIC_DYNAMICS
        • AVERAGES
        • BAROSTAT
        • CASCADE
        • INITIAL_VIBRATION
        • LANGEVIN
        • MSST
        • PRINT
        • REFTRAJ
        • RESPA
        • SHELL
        • THERMAL_REGION
        • THERMOSTAT
        • VELOCITY_SOFTENING
      • PINT
        • BEADS
        • GLE
        • HELIUM
        • INIT
        • NORMALMODE
        • NOSE
        • PIGLET
        • PILE
        • PRINT
        • QTB
        • STAGING
      • PRINT
        • CELL
        • CORE_FORCES
        • CORE_TRAJECTORY
        • CORE_VELOCITIES
        • FORCES
        • FORCE_MIXING_LABELS
        • MIXED_ENERGIES
        • POLAR_MATRIX
        • RESTART
        • RESTART_HISTORY
        • SHELL_FORCES
        • SHELL_TRAJECTORY
        • SHELL_VELOCITIES
        • STRESS
        • STRUCTURE_DATA
        • TRAJECTORY
        • TRANSLATION_VECTOR
        • VELOCITIES
      • SHELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • TMC
        • MOVE_TYPE
        • NMC_MOVES
        • TMC_ANALYSIS
        • TMC_ANALYSIS_FILES
    • MULTIPLE_FORCE_EVALS
    • NEGF
      • CONTACT
        • BULK_REGION
        • PRINT
        • SCREENING_REGION
      • MIXING
      • PRINT
        • DOS
        • PROGRAM_RUN_INFO
        • TRANSMISSION
      • SCATTERING_REGION
    • OPTIMIZE_BASIS
      • FIT_KIND
        • CONSTRAIN_EXPONENTS
        • DERIVED_BASIS_SETS
      • OPTIMIZATION
      • TRAINING_FILES
    • OPTIMIZE_INPUT
      • FORCE_MATCHING
        • COMPARE_ENERGIES
        • COMPARE_FORCES
      • HISTORY
        • EACH
      • RESTART
        • EACH
      • VARIABLE
    • SWARM
      • GLOBAL_OPT
        • HISTORY
        • MINIMA_CRAWLING
        • MINIMA_HOPPING
        • PROGRESS_TRAJECTORY
      • PRINT
        • COMMUNICATION_LOG
        • MASTER_RUN_INFO
        • WORKER_RUN_INFO
    • TEST
      • CP_DBCSR
      • CP_FM_GEMM
      • DBM
      • EIGENSOLVER
      • ERI_MME_TEST
        • ERI_MME
      • GRID_INFORMATION
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • PW_TRANSFER
      • RS_PW_TRANSFER
        • RS_GRID
      • SHG_INTEGRALS_TEST
        • BASIS
    • VIBRATIONAL_ANALYSIS
      • MODE_SELECTIVE
        • INVOLVED_ATOMS
        • PRINT
      • PRINT
        • BANNER
        • CARTESIAN_EIGS
        • HESSIAN
        • MOLDEN_VIB
        • NAMD_PRINT
        • PROGRAM_RUN_INFO
        • ROTATIONAL_INFO
  • Bibliography
  • Acronyms
  • Units

Release Versions

  • 2025.1
  • 2024.2/3
  • All versions
    • 2025.1
    • 2024.2/3
    • 2024.1
    • 2023.2
    • 2023.1
    • 2022.1
    • 9.1
    • 8.2
    • 8.1
    • 7.1
    • 6.1
    • 5.1
    • 4.1
    • 3.0
    • 2.6
    • 2.5
    • 2.4
    • 2.3
    • 2.2
    • 2.1
CP2K
  • Input Reference
  • FORCE_EVAL
  • QMMM
  • FORCE_MIXING
  • BUFFER_LINKS
  • LINK
  • Edit on GitHub

LINK

Section can be repeated.

Specify information on the QM/MM link treatment [Edit on GitHub]

Subsections

  • ADD_MM_CHARGE
  • MOVE_MM_CHARGE

Keywords

  • ALPHA_IMOMM

  • CORR_RADIUS

  • FIST_SCALE_FACTOR

  • LINK_TYPE

  • MM_INDEX

  • QMMM_SCALE_FACTOR

  • QM_INDEX

  • QM_KIND

  • RADIUS

Keyword descriptions

ALPHA_IMOMM: real = 1.38000000E+000 

Aliases: ALPHA

Usage: ALPHA_IMOMM real

Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H). [Edit on GitHub]

CORR_RADIUS: real = [angstrom]

Usage: CORR_RADIUS real

Overwrite the specification of the correction radius only for the MM atom involved in the link. Default is to use the same correction radius as for the specified type. [Edit on GitHub]

FIST_SCALE_FACTOR: real = 1.00000000E+000 

Aliases: FIST_CHARGE_SCALE ,FIST_CHARGE_FACTOR ,FIST_SCALE_CHARGE

Usage: FIST_SCALE_FACTOR real

Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond. [Edit on GitHub]

LINK_TYPE: enum = IMOMM 

Aliases: LINK ,TYPE ,LTYPE

Usage: LINK_TYPE char

Valid values:

  • IMOMM Use Integrated Molecular Orbital Molecular Mechanics method

  • GHO Use Generalized Hybrid Orbital method

  • PSEUDO Use a monovalent pseudo-potential

Specifies the method to use to treat the defined QM/MM link [Edit on GitHub]

MM_INDEX: integer

Aliases: MM

Usage: MM_INDEX integer

Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen. [Edit on GitHub]

QMMM_SCALE_FACTOR: real = 1.00000000E+000 

Aliases: QMMM_CHARGE_SCALE ,QMMM_CHARGE_FACTOR ,QMMM_SCALE_CHARGE

Usage: QMMM_SCALE_FACTOR real

Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn’t affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond. [Edit on GitHub]

QM_INDEX: integer

Aliases: QM

Usage: QM_INDEX integer

Specifies the index of the QM atom involved in the QM/MM link [Edit on GitHub]

QM_KIND: string = H 

Usage: QM_KIND char

Specifies the element of the QM capping atom involved in the QM/MM link [Edit on GitHub]

RADIUS: real = [angstrom]

Usage: RADIUS real

Overwrite the specification of the radius only for the MM atom involved in the link. Default is to use the same radius as for the specified type. [Edit on GitHub]

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