2020年11月16日 · 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.

The source of CP2K is open and freely available for everybody under the GPL license. Installation instructions can be found on the wiki and in the INSTALL.md file which is part of the download. The sparse matrix library DBCSR is part of CP2K, and …

Getting Started Build from Source Build with Spack Install from Distribution Run first Calculation Methods Density Functional Theory Post Hartree-Fock Semi-Empiricals Machine Learning Embedding QM/MM Sampling Optimization Properties Technologies Eigensolvers References Input Reference Bibliography Acronyms Units Release Versions 2025.1 2024.2/3 All versions

CP2K dependencies should be installed independently, either manually or using a package manager. See CP2K’s Spack Documentation for documentation on how to use the Spack package manager to build CP2K’s dependencies.

CP2K tries to map each Gaussian onto a grid such that the number of grid points covered by the Gaussian—no matter how wide or narrow—are roughly the same. REL_CUTOFF defines the planewave cutoff of a reference grid covered by a Gaussian with unit standard deviation (e | …

This tutorial is designed to illustrate how to relax the structure of a system (without changing the cell dimensions) using CP2K. We use the relaxation of a water (H 2 O) molecule as an example.

Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.

The purpose of this section is to explain how to compute the energy of molecular orbitals/bands from GW for molecules/condensed phase systems with CP2K. In DFT, the energy of a molecular orbital corresponds to an eigenvalue of the Kohn-Sham matrix.

4. Corrections Corrections for element-specific interactions are possible using either a halogen-bonding correction term (XB) or a generic nonbonding potential correction (NONBOND). Note that the generic nonbonding potential correction is CP2K specific and thus the so-obtained energy differs from the original GFN1-xTB method,

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