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) hyb
[![Release Status][release-badge]][release-link] [![Debian Status][debian-badge]][debian-link] [![Fedora Status][fedora-badge]][fedora-link] [![Ubuntu Status][ubuntu-badge]][ubuntu-link] [![Homebrew Status][homebrew-badge]][homebrew-link] [![Docker Status][docker-badge]][docker-link] [![Spack Status][spack-badge]][spack-link] [![Conda Status][conda-badge]][conda-link] CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). 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 is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and GPU acceleration (CUDA for NVIDIA GPUs, HIP/ROCm for AMD GPUs, and OpenCL). For more information on downloading CP2K, see Downloading CP2K. For help on git, see Git Tips & Tricks. For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or OpenCL devices, also see the installation instructions. Links CP2K.org for showcases of scientific work, tutorials, exercises, presentation slides, etc. The manual with descriptions of all the keywords for the CP2K input file The dashboard to get an overview of the currently tested architectures The Google group to get help if you could not find an answer in one of the previous links Acknowledgements for list of institutions and grants that help to fund the development of CP2K Directory organization src : The source code data : Simulation parameters e.g. basis sets and pseudopotentials tests : Inputs for tests and regression tests tools : Mixed collection of useful scripts related to cp2k benchmarks : Inputs for benchmarks
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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.
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Discovered by embedding cosine similarity (sentence-transformers MiniLM, 384-dim).