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
  - PW_DFT
  - QMMM
  - RESCALE_FORCES
  - SUBSYS
    - CELL
    - COLVAR
    - COORD
    - CORE_COORD
    - CORE_VELOCITY
    - KIND
    - MULTIPOLES
    - PRINT
    - RNG_INIT
    - SHELL_COORD
    - SHELL_VELOCITY
    - TOPOLOGY
    - VELOCITY
- 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
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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