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<h1>Brilliantly Advanced General Electronic-structure Library<a class="headerlink" href="#brilliantly-advanced-general-electronic-structure-library" title="Permalink to this headline">ΒΆ</a></h1>
<p>BAGEL is a parallel electronic-structure program licensed under the GNU General Public License.</p>
<p>The source code can be found at <a class="reference external" href="https://github.com/nubakery/bagel">https://github.com/nubakery/bagel</a>.
The SMITH3 program that has generated some of the code in BAGEL is hosted at <a class="reference external" href="https://github.com/nubakery/smith3">https://github.com/nubakery/smith3</a>.</p>
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<li class="toctree-l2"><a class="reference internal" href="molecule/molecule-toc.html">Molecule specification</a></li>
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