Welcome to the CP2K Manual !

Getting Started

• 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

• 2023.2
• 2023.1
• All versions