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cclib

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<li class="toctree-l1 current"><a class="current reference internal" href="#">Overview</a><ul>

<li class="toctree-l2"><a class="reference internal" href="#summary">Summary</a></li>

<li class="toctree-l2"><a class="reference internal" href="#how-to-use-cclib">How to use cclib</a></li>

<li class="toctree-l2"><a class="reference internal" href="#about-cclib">About cclib</a></li>

<li class="toctree-l1"><a class="reference internal" href="how_to_install.html">How to install</a></li>

<li class="toctree-l1"><a class="reference internal" href="how_to_parse.html">How to parse and write</a></li>

<li class="toctree-l1"><a class="reference internal" href="data.html">Parsed data (version 1.8.1)</a></li>

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<li class="toctree-l1"><a class="reference internal" href="methods.html">Calculation methods</a></li>

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<section id="overview">

<h1>Overview<a class="headerlink" href="#overview" title="Link to this heading"></a></h1>

<p><strong>cclib</strong> is an <a class="reference external" href="https://en.wikipedia.org/wiki/Open_source">open source</a> library, written in <a class="reference external" href="https://www.python.org">Python</a>, for parsing and interpreting the results of computational chemistry packages.

The goals of cclib are centered around the reuse of data obtained from these programs and contained in output files, specifically:</p>

<ul class="simple">

<li><p>extract (parse) data from the output files generated by multiple programs</p></li>

<li><p>provide a consistent interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualization</p></li>

<li><p>facilitate the implementation of algorithms that are not specific to a particular computational chemistry package</p></li>

<li><p>to maximize interoperability with other open source computational chemistry and cheminformatic software libraries</p></li>

<section id="summary">

<h2>Summary<a class="headerlink" href="#summary" title="Link to this heading"></a></h2>

<p>The current version is <strong>cclib 1.8</strong> (see the <a class="reference external" href="changelog.html">changelog</a> for what’s new). The following programs are supported and systematically tested at the versions given in parentheses:</p>

<ul class="simple">

<li><p><a class="reference external" href="https://www.scm.com/product/adf/">ADF</a> (versions 2007 and 2013)</p></li>

<li><p><a class="reference external" href="https://daltonprogram.org/">DALTON</a> (versions 2013 and 2015)</p></li>

<li><p><a class="reference external" href="http://classic.chem.msu.su/gran/gamess/">Firefly</a>, formerly known as PC GAMESS (version 8.0)</p></li>

<li><p><a class="reference external" href="https://www.msg.chem.iastate.edu/gamess/">GAMESS (US)</a> (versions 2017 and 2018)</p></li>

<li><p><a class="reference external" href="https://web.archive.org/web/20190613042645/http://www.cfs.dl.ac.uk/">GAMESS-UK</a> (versions 7.0 and 8.0)</p></li>

<li><p><a class="reference external" href="https://gaussian.com/">Gaussian</a> (versions 09 and 16)</p></li>

<li><p><a class="reference external" href="https://www.schrodinger.com/products/jaguar">Jaguar</a> (versions 7.0 and 8.3)</p></li>

<li><p><a class="reference external" href="https://gitlab.com/Molcas/OpenMolcas">Molcas</a> (version 18.0)</p></li>

<li><p><a class="reference external" href="https://www.molpro.net/">Molpro</a> (versions 2006 and 2012)</p></li>

<li><p><a class="reference external" href="http://openmopac.net/">MOPAC</a> (version 2016)</p></li>

<li><p><a class="reference external" href="https://nbo7.chem.wisc.edu/">NBO</a> (version 7.0)</p></li>

<li><p><a class="reference external" href="https://nwchemgit.github.io/">NWChem</a> (versions 6.0, 6.1, 6.5, 6.6, 6.8, and 7.0)</p></li>

<li><p><a class="reference external" href="https://orcaforum.kofo.mpg.de/app.php/portal">ORCA</a> (versions 4.1, 4.2, and 5.0)</p></li>

<li><p><a class="reference external" href="https://psicode.org/">Psi4</a> (versions 1.2.1, 1.3.1, and 1.7)</p></li>

<li><p><a class="reference external" href="https://q-chem.com/">Q-Chem</a> (versions 5.1, 5.4, and 6.0)</p></li>

<li><p><a class="reference external" href="http://www.turbomole-gmbh.com/">Turbomole</a> (versions 5.9, 7.2, 7.4, and 7.5)</p></li>

<p>Output files from other versions of the above programs may still work, and regression tests are always welcome. The following legacy parsers are still tested as regressions, but not actively maintained:</p>

<ul class="simple">

<li><p>Psi3 (version 3.4)</p></li>

<p>Many types of output data are parsed by cclib, including atom coordinates, orbital information, vibrational modes and TD-DFT calculations. See the page on <a class="reference external" href="data.html">Extracted Data</a> for a complete list with coverage for the different programs. Several <a class="reference external" href="methods.html">calculation methods</a> are also provided for interpreting the electronic properties of molecules.</p>

<section id="how-to-use-cclib">

<h2>How to use cclib<a class="headerlink" href="#how-to-use-cclib" title="Link to this heading"></a></h2>

<p>You can download the <a class="reference external" href="https://github.com/cclib/cclib/releases/download/v1.8/cclib-1.8.zip">source package for cclib 1.8</a> or the <a class="reference external" href="https://github.com/cclib/cclib/archive/master.zip">current development version</a> (from the <a class="reference external" href="https://github.com/cclib/cclib">GitHub repository</a>). For information on packages available in various Linux distributions, installing the source code and requirements, as well as basic usage, the <a class="reference external" href="how_to_install.html">How to install</a> is a good place to start.</p>

<p>If you need further help, find a bug, need new features or have any question, please send email to the <a class="reference external" href="https://groups.google.com/g/cclib">mailing list</a> or submit an issue to the <a class="reference external" href="https://github.com/cclib/cclib/issues">tracker</a>.</p>

<section id="about-cclib">

<h2>About cclib<a class="headerlink" href="#about-cclib" title="Link to this heading"></a></h2>

<p>The code behind cclib was started as a collaboration between Noel O’Boyle, Adam Tenderholt and Karol M. Langner (see page about <a class="reference external" href="development.html">Development</a> for details) and is licensed under the <a class="reference external" href="https://en.wikipedia.org/wiki/BSD_licenses#3-clause_license_(%22BSD_License_2.0%22,_%22Revised_BSD_License%22,_%22New_BSD_License%22,_or_%22Modified_BSD_License%22)">BSD 3-clause license</a>. Other developers are encouraged to contribute to this open source project – send an email to the <a class="reference external" href="https://groups.google.com/g/cclib">mailing list</a>. Applications that use cclib include <a class="reference external" href="http://gausssum.sourceforge.net/">GaussSum</a> and <a class="reference external" href="https://qmforge.net/">QMForge</a>. It has also been used in the <a class="reference external" href="https://doi.org/10.1021/jacs.5b05600">literature</a>.</p>

<p>If you use cclib in your scientific work, please support our work by adding a reference to the following article(s):</p>

<p>For the most up-to-date cclib reference:</p>

<div class="line-block">

<div class="line">E. Berquist, A. Dumi, S. Upadhyay, O.D.Abarbanel, M.Cho, S.Gaur, V.H.Cano Gil, G.R.Hutchison, O.S.Lee, A.S.Rosen, S.Schamnad, F.S.S.Schneider, C.Steinmann, M.Stolyarchuk, J.E.Vandezande, W.Zak, K.M.Langner, <em>cclib 2.0: An updated architecture for interoperable computational chemistry</em>, J. Chem. Phys. 161 (4), pp. 042501, <strong>2024</strong> (<a class="reference external" href="https://doi.org/10.1063/5.0216778">DOI2</a>).</div>

<div class="line"><br /></div>

<p>For the original cclib paper:</p>

<div class="line-block">

<div class="line">N. M. O’Boyle, A. L. Tenderholt, K. M. Langner, <em>cclib: a library for package-independent computational chemistry algorithms</em>, J. Comp. Chem. 29 (5), pp. 839-845, <strong>2008</strong> (<a class="reference external" href="https://doi.org/10.1002/jcc.20823">DOI</a>).</div>

<div class="line"><br /></div>

<p>A record for the latest release is also available on <a class="reference external" href="https://zenodo.org/record/8280878">Zenodo</a>.</p>

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