CP2K
Computing Applications (HPC) GPL-2.0 (Free)
About
A quantum chemistry and solid-state physics package combining DFT with Gaussian and plane-wave (GPW/GAPW) methods, enabling geometry optimization, cell optimization, and ab initio molecular dynamics for both periodic crystals and isolated molecular systems.
Key Features
- Methods: DFT, HF, MP2, RPA
- Basis: GPW, GAPW mixed Gaussian/plane-wave
- MD: Born-Oppenheimer, Car-Parrinello
- Parallelization: MPI, OpenMP, GPU
Skills
MCP skills available for CP2K, callable from AI workflows and the Paramus chat:
- Capabilities — Get CP2K capabilities and supported features
- Changelog — Get CP2K module version history and changes
- Energy — Run CP2K single-point energy calculation (Layer 3).
- Info — Get CP2K module information and capabilities
- Kernel Execute — Execute command in CP2K shell session
- Kernel List — List active CP2K shell sessions
- Kernel Start — Start interactive shell session in CP2K Docker container
- Kernel Stop — Stop CP2K shell session
- Md — Run CP2K molecular dynamics (Layer 3).
- Methods — Get list of available CP2K RPC methods
- Optimize — Run CP2K geometry optimization (Layer 3).
- Version — Get CP2K program version from Docker container
- Vibrational — Run CP2K vibrational analysis (Layer 3).
Browse the full CP2K skill documentation
Citation
Kuhne, T.D. et al. CP2K: An electronic structure and molecular dynamics software package. J. Chem. Phys. 152, 194103 (2020). DOI:10.1063/5.0007045
Frequently Asked Questions
What is CP2K?
CP2K is a computing applications (hpc) application available in the Paramus App Store. A quantum chemistry and solid-state physics package combining DFT with Gaussian and plane-wave (GPW/GAPW) methods, enabling geometry optimization, cell optimization, and ab initio molecular dynamics for both periodic crystals and isolated molecular systems.
Is CP2K free to use?
Yes. CP2K is distributed under the GPL-2.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install CP2K?
CP2K is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select CP2K for one-click deployment.
What are the key features of CP2K?
Key features of CP2K include: Methods: DFT, HF, MP2, RPA; Basis: GPW, GAPW mixed Gaussian/plane-wave; MD: Born-Oppenheimer, Car-Parrinello; Parallelization: MPI, OpenMP, GPU.
What type of application is CP2K?
CP2K belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does CP2K run on?
CP2K runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can CP2K be automated or integrated with AI workflows?
Yes. CP2K is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite CP2K in publications?
The recommended citation for CP2K is: Kuhne, T.D. et al. CP2K: An electronic structure and molecular dynamics software package. J. Chem. Phys. 152, 194103 (2020). DOI:10.1063/5.0007045