CP2K
title: "CP2K" type: doc version: 1 created: 2026-02-28 author: "Wikipedia contributors" status: active scope: public tags: ["density-functional-theory-software", "computational-chemistry-software", "molecular-dynamics-software", "monte-carlo-software", "molecular-modelling-software", "monte-carlo-molecular-modelling-software", "monte-carlo-particle-physics-software", "chemistry-software-for-linux", "free-chemistry-software", "free-physics-software", "physics-software", "scientific-simulation-software", "simulation-software", "free-science-software", "science-software-for-linux", "science-software", "free-software-programmed-in-fortran", "software-using-the-gnu-general-public-license"] topic_path: "science/chemistry" source: "https://en.wikipedia.org/wiki/CP2K" license: "CC BY-SA 4.0" wikipedia_page_id: 0 wikipedia_revision_id: 0
::data[format=table title="Infobox software"]
| Field | Value |
|---|---|
| name | CP2K |
| logo | [[File:CP2K logo.png |
| developer | CP2K developer group |
| released | 2000 |
| latest release version | |
| latest release date | |
| programming language | Fortran |
| operating system | Linux, macOS, Windows |
| genre | Ab initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry |
| license | GNU General Public License |
| :: |
| name = CP2K | logo = [[File:CP2K logo.png|250px|CP2K logo]] | developer = CP2K developer group | released = 2000 | latest release version = | latest release date = | programming language = Fortran | operating system = Linux, macOS, Windows | genre = Ab initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry | license = GNU General Public License
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generation and output processing.
Key Papers
References
References
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