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<span id="multisite"></span><h1>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h1>
<p>The constructor of molecular aggregate for ASD-DMRG algorithm.</p>
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<h1>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h1>
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<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">multisite</span></code></p>
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<div class="line"><strong>Description:</strong> start construting multisite</div>
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<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">refs</span></code></p>
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<div class="line"><strong>Description:</strong> provide saved reference names</div>
<div class="line"><strong>Recommendation:</strong> refer to sample input for details</div>
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<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">active</span></code></p>
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<div class="line"><strong>Description:</strong> specify single site active orbitals</div>
<div class="line"><strong>Datatype:</strong> set<int></div>
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<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">hf</span></code></p>
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<div class="line"><strong>Description:</strong> multisite restricted Hartree-Fock calculation options</div>
<div class="line"><strong>Default:</strong> use the same options as single site <a class="reference internal" href="../scf/hf.html#hf"><span class="std std-ref">Hartree–Fock</span></a> calculations</div>
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<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">localization</span></code></p>
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<div class="line"><strong>Description:</strong> localize multisite molecular orbitals</div>
<div class="line"><strong>Default:</strong> use default <a class="reference internal" href="../miscellaneous/localization.html#localization"><span class="std std-ref">Orbital localization</span></a></div>
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<h1>Prerequisite<a class="headerlink" href="#prerequisite" title="Permalink to this headline">¶</a></h1>
<p><a class="reference internal" href="../scf/hf.html#hf"><span class="std std-ref">Hartree–Fock</span></a> calculations are needed to obtain fragment orbitals.</p>
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<li class="toctree-l1 current"><a class="reference internal" href="../user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<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 current"><a class="reference internal" href="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>
<li class="toctree-l2"><a class="reference internal" href="../author.html">Author contributions</a></li>
<li class="toctree-l2"><a class="reference internal" href="../funding.html">Funding and citation</a></li>
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