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<h1 class="sectionedit1" id="about_cp2k">About CP2K</h1>
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<p>
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 <a href="http://en.wikipedia.org/wiki/Density_functional_theory" class="urlextern" target="_blank" title="http://en.wikipedia.org/wiki/Density_functional_theory" rel="ugc nofollow noopener">DFT</a> using the mixed <a href="/quickstep#gpw" class="wikilink1" title="quickstep" data-wiki-id="quickstep">Gaussian and plane waves approaches</a> <abbr title="Gaussian Plane Wave method">GPW</abbr> and <abbr title="Gaussian Augmented-Plane Waves method">GAPW</abbr>. Supported theory levels include <abbr title="Density Functional Tight Binding">DFTB</abbr>, <abbr title="Local-Density Approximation">LDA</abbr>, <abbr title="Generalized Gradient Approximations">GGA</abbr>, <abbr title="Møller–Plesset perturbation theory to 2nd order">MP2</abbr>, <abbr title="Random-Phase Approximation">RPA</abbr>, semi-empirical methods (<abbr title="Austin Model 1">AM1</abbr>, <abbr title="Parameterized Model number 3">PM3</abbr>, <abbr title="Parameterized Model number 6">PM6</abbr>, <abbr title="Recife Model 1">RM1</abbr>, <abbr title="Modified Neglect of Diatomic Overlap">MNDO</abbr>, …), and classical force fields (<abbr title="Assisted Model Building and Energy Refinement">AMBER</abbr>, <abbr title="Chemistry at HARvard Molecular Mechanics">CHARMM</abbr>, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using <abbr title="Nudged Elastic Band">NEB</abbr> or dimer method. (<a href="/features" class="wikilink1" title="features" data-wiki-id="features">Detailed overview of features.</a>)
</p>

<p>
CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, <abbr title="Message Passing Interface">MPI</abbr>, and <abbr title="Compute Unified Device Architecture">CUDA</abbr>. It is <a href="/download" class="wikilink1" title="download" data-wiki-id="download">freely available</a> under the <abbr title="GNU General Public License">GPL</abbr> license. It is therefore easy to give the code a <a href="/howto" class="wikilink1" title="howto" data-wiki-id="howto">try</a>, and to make modifications as needed.
</p>

<p>
<a href="/download" class="media" title="download" data-wiki-id="download"><img src="/_media/download-big.png" class="mediacenter" loading="lazy" title=" Download CP2K" alt=" Download CP2K" /></a>
</p>

<p>
Please note that CP2K comes without any warranty or direct support.
</p>

</div>

<h2 class="sectionedit2" id="features_and_applications">Features and applications</h2>
<div class="level2">

<p>
CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations. Some of the key parts of CP2K are <a href="/quickstep" class="wikilink1" title="quickstep" data-wiki-id="quickstep">Quickstep</a>, <abbr title="Frontiers In Simulation Technology (CP2K&#039;s force field implementation)">FIST</abbr>, and <abbr title="Quantum Mechanics">QM</abbr>/<abbr title="Molecular Mechanics">MM</abbr>. For more information, see <a href="/dev:codestructure" class="wikilink1" title="dev:codestructure" data-wiki-id="dev:codestructure">code structure</a>.
</p>
<iframe src="//www.youtube-nocookie.com/embed/btFxZKL3i3s?start=732" width="425" height="239" style="width:425px;height:239px;" class="vshare vshare__center" allowfullscreen="" frameborder="0" scrolling="no" data-domain="www.youtube-nocookie.com"><h3></h3></iframe><div class="plugin_note noteclassic">Using CP2K for <a href="/science" class="wikilink1" title="science" data-wiki-id="science">scientific simulations</a> requires a good understanding of <a href="http://manual.cp2k.org/trunk/references.html" class="urlextern" target="_blank" title="http://manual.cp2k.org/trunk/references.html" rel="ugc nofollow noopener">the underlying theory and algorithms</a>; <a href="/acronyms" class="wikilink1" title="acronyms" data-wiki-id="acronyms">glossary of acronyms</a> can be helpful. In addition to references listed in the manual, the recommended readings (talks, technical reports, theses, books) can be found on the <a href="/docs" class="wikilink1" title="docs" data-wiki-id="docs">additional documentation</a> page.

</div>
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<h2 class="sectionedit3" id="getting_involved">Getting involved</h2>
<div class="level2">

<p>
The active development takes place under <a href="https://github.com/cp2k" class="urlextern" target="_blank" title="https://github.com/cp2k" rel="ugc nofollow noopener">GitHub</a> (<a href="https://github.com/cp2k/cp2k/graphs/contributors" class="urlextern" target="_blank" title="https://github.com/cp2k/cp2k/graphs/contributors" rel="ugc nofollow noopener">list of developers</a>). CP2K is inviting the community to join the development; see <a href="/dev:starting" class="wikilink1" title="dev:starting" data-wiki-id="dev:starting">starting development</a> for details.
</p>

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<h2 class="sectionedit4" id="how_to_cite_cp2k">How to cite CP2K</h2>
<div class="level2">
<div class="plugin_note notetip">When performing simulations with CP2K, the developer team kindly asks you to acknowledge their work by citing the articles in the “REFERENCES” section in the output.
This section lists the scientific articles that describe the specific modules and methods used in the calculation.

</div>
<p>
In cases where a detailed list of references is not appropriate, we recommend citing the latest relevant CP2K review. As of May 2020, this is <a href="https://dx.doi.org/10.1063%2F5.0007045" class="interwiki iw_doi" title="https://dx.doi.org/10.1063%2F5.0007045">10.1063/5.0007045</a>.
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                <div class="docInfo"><bdi>about.txt</bdi> · Last modified: 2020/11/16 15:36 by <bdi>vrybkin</bdi></div>

                
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Whois info of domain

Domain Name: CP2K.COM
Registry Domain ID: 1855154606_DOMAIN_COM-VRSN
Registrar WHOIS Server: whois.rrpproxy.net
Registrar URL: http://www.key-systems.net
Updated Date: 2025-04-05T01:26:34Z
Creation Date: 2014-04-17T18:37:01Z
Registry Expiry Date: 2026-04-17T18:37:01Z
Registrar: Key-Systems GmbH
Registrar IANA ID: 269
Registrar Abuse Contact Email: [email protected]
Registrar Abuse Contact Phone: +49.68949396850
Domain Status: clientTransferProhibited https://icann.org/epp#clientTransferProhibited
Name Server: NS1.DOMAINDISCOUNT24.NET
Name Server: NS2.DOMAINDISCOUNT24.NET
Name Server: NS3.DOMAINDISCOUNT24.NET
DNSSEC: unsigned
URL of the ICANN Whois Inaccuracy Complaint Form: https://www.icann.org/wicf/
>>> Last update of whois database: 2025-04-30T00:31:59Z <<<
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