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  <div class="section" id="multiconfiguration-self-consistent-field">
<span id="multi"></span><h1>Multiconfiguration self-consistent field<a class="headerlink" href="#multiconfiguration-self-consistent-field" title="Permalink to this headline">ΒΆ</a></h1>
<p>Non-relativistic and relativistic multi-configuration self-consistent field.</p>
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