CP2K

Getting Started

CMake
Spack

Methods

Density Functional Theory
Post Hartree-Fock
Semi-Empiricals
- eXtended Tight Binding
- Density Functional Tight Binding
Machine Learning
Embedding
- Kim-Gordon
- Quantum Embedding Theories
QM/MM
Sampling
Optimization
- Geometry Optimisation
- Nudged Elastic Band
Properties

References

Input Reference
- ATOM
  - AE_BASIS
    - BASIS
  - METHOD
    - EXTERNAL_VXC
    - XC
    - ZMP
  - OPTIMIZATION
  - POTENTIAL
    - ECP
    - GTH_POTENTIAL
  - POWELL
  - PP_BASIS
    - BASIS
  - PRINT
- DEBUG
  - PROGRAM_RUN_INFO
    - EACH
- EXT_RESTART
- FARMING
  - JOB
  - PROGRAM_RUN_INFO
    - EACH
  - RESTART
    - EACH
- FORCE_EVAL
  - BSSE
  - DFT
    - ACTIVE_SPACE
    - ALMO_SCF
    - AUXILIARY_DENSITY_MATRIX_METHOD
    - DENSITY_FITTING
    - EFIELD
    - ENERGY_CORRECTION
    - EXCITED_STATES
    - EXTERNAL_DENSITY
    - EXTERNAL_POTENTIAL
    - EXTERNAL_VXC
    - KG_METHOD
    - KPOINTS
    - LOCALIZE
    - LOW_SPIN_ROKS
    - LS_SCF
    - MGRID
    - PERIODIC_EFIELD
    - POISSON
    - PRINT
    - QS
    - REAL_TIME_PROPAGATION
    - RELATIVISTIC
    - SCCS
    - SCF
    - SCRF
    - SIC
    - TDDFPT
    - TRANSPORT
    - XAS
    - XAS_TDP
    - XC
  - EIP
    - PRINT
  - EMBED
    - MAPPING
    - PRINT
  - EXTERNAL_POTENTIAL
  - MIXED
    - COUPLING
    - GENERIC
    - LINEAR
    - MAPPING
    - MIXED_CDFT
    - PRINT
    - RESTRAINT
  - MM
  - NNP
    - BIAS
    - MODEL
    - PRINT
  - PRINT
  - 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
  - CELL_OPT
    - BFGS
    - CG
    - LBFGS
    - PRINT
  - CONSTRAINT
  - DRIVER
  - FLEXIBLE_PARTITIONING
    - CONTROL
    - WEIGHTS
  - FREE_ENERGY
  - GEO_OPT
    - BFGS
    - CG
    - LBFGS
    - PRINT
    - TRANSITION_STATE
  - MC
  - 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
  - SHELL_OPT
    - BFGS
    - CG
    - LBFGS
    - PRINT
  - TMC
- MULTIPLE_FORCE_EVALS
- NEGF
  - CONTACT
  - MIXING
  - PRINT
  - SCATTERING_REGION
- OPTIMIZE_BASIS
- OPTIMIZE_INPUT
  - FORCE_MATCHING
    - COMPARE_ENERGIES
    - COMPARE_FORCES
  - HISTORY
    - EACH
  - RESTART
    - EACH
  - VARIABLE
- SWARM
  - GLOBAL_OPT
  - PRINT
- 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
Bibliography
Units

Release Versions

2024.1
2023.2
All versions
- 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
SUBSYS
TOPOLOGY
MOL_SET
Edit on GitHub

MOL_SET

Specify the connectivity of a full system specifying the connectivity of the fragments of the system. [Edit on GitHub]

Subsections

MERGE_MOLECULES
MOLECULE

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