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
LINRES
NMR
PRINT
Edit on GitHub

PRINT

print results of nmr calculation [Edit on GitHub]

Subsections

CHI_TENSOR
RESPONSE_FUNCTION_CUBES
SHIELDING_TENSOR

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