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<span id="user-manual"></span><h1><strong>BAGEL user manual</strong><a class="headerlink" href="#bagel-user-manual" title="Permalink to this headline">¶</a></h1>
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<li class="toctree-l1"><a class="reference internal" href="molecule/molecule-toc.html">Molecule specification</a></li>
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<li class="toctree-l1"><a class="reference internal" href="scf/scf.html">Self-consistent field</a><ul>
<li class="toctree-l2"><a class="reference internal" href="scf/hf.html">Hartree–Fock</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf/dhf.html">Dirac–Hartree–Fock</a></li>
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<li class="toctree-l1"><a class="reference internal" href="ci/ci_methods.html">Configuration interaction</a><ul>
<li class="toctree-l2"><a class="reference internal" href="ci/fci.html">Full configuration interaction (FCI)</a></li>
<li class="toctree-l2"><a class="reference internal" href="ci/zfci.html">Relativistic full configuration interaction (RelFCI)</a></li>
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<li class="toctree-l1"><a class="reference internal" href="multi/multi.html">Multiconfiguration self-consistent field</a><ul>
<li class="toctree-l2"><a class="reference internal" href="multi/casscf.html">Complete active space self-consistent field (CASSCF)</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pt2/nevpt2.html">N-electron valence state perturbation theory (NEVPT2)</a></li>
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<li class="toctree-l2"><a class="reference internal" href="smith/mrci.html">Multireference configuration interaction (MRCI)</a></li>
<li class="toctree-l2"><a class="reference internal" href="smith/relcaspt2.html">Relativistic multireference second-order perturbation theory (RelCASPT2)</a></li>
<li class="toctree-l2"><a class="reference internal" href="smith/relmrci.html">Relativistic Multireference configuration interaction (RelMRCI)</a></li>
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<li class="toctree-l1"><a class="reference internal" href="grad/grad.html">Nuclear gradients and related functionalities</a><ul>
<li class="toctree-l2"><a class="reference internal" href="grad/methods.html">Description of input structure</a></li>
<li class="toctree-l2"><a class="reference internal" href="grad/force.html">Nuclear gradient and derivative coupling</a></li>
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<li class="toctree-l1"><a class="reference internal" href="asd/asd.html">Active space decomposition method</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="asd/asd_orbopt.html">ASD orbital optimization</a></li>
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<li class="toctree-l1"><a class="reference internal" href="miscellaneous/misc.html">Miscellaneous features</a><ul>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/localization.html">Orbital localization</a></li>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/molden.html">MOLDEN</a></li>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/moprint.html">Printing orbital densities to cube files</a></li>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/save_ref.html">Saving and loading MOs and CI coefficients</a></li>
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<li class="toctree-l1"><a class="reference internal" href="supp_info/supp_info.html">Supplementary information</a><ul>
<li class="toctree-l2"><a class="reference internal" href="supp_info/constants.html">Constants</a></li>
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<h3><a href="index.html">Table Of Contents</a></h3>
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<li class="toctree-l1 current"><a class="current reference internal" href="#"><strong>BAGEL user manual</strong></a><ul>
<li class="toctree-l2"><a class="reference internal" href="quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="multi/multi.html">Multiconfiguration self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="pt2/pt2.html">Perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="smith/smith.html">SMITH3-generated code</a></li>
<li class="toctree-l2"><a class="reference internal" href="grad/grad.html">Nuclear gradients and related functionalities</a></li>
<li class="toctree-l2"><a class="reference internal" href="asd/asd.html">Active space decomposition method</a></li>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/misc.html">Miscellaneous features</a></li>
<li class="toctree-l2"><a class="reference internal" href="supp_info/supp_info.html">Supplementary information</a></li>
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