CP2K
Getting Started
CMake
Spack
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
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
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
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
TDDFPT
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
Units
Release Versions
2024.2/3
2024.1
All versions
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
Welcome to the CP2K Manual !
Edit on GitHub
Welcome to the CP2K Manual !
Getting Started
CMake
Spack
Methods
Density Functional Theory
Post Hartree-Fock
Semi-Empiricals
Machine Learning
Embedding
QM/MM
Sampling
Optimization
Properties
References
Input Reference
Bibliography
Units
Release Versions
2024.2/3
2024.1
All versions