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<div class="section" id="save-ortho-mos">
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<span id="id1"></span><h1>save_ortho_mos<a class="headerlink" href="#save-ortho-mos" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>Save orthonormalized MOs in the EZFIO.</p>
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<p>This program reads the current MOs, computes the corresponding overlap matrix in the MO basis</p>
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<p>and perform a Lowdin orthonormalization : <span class="math notranslate nohighlight">\(MO_{new} = S^{-1/2} MO_{guess}\)</span>.</p>
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<p>Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.</p>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">orthonormalize_mos()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</td></tr></table>
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<p>Touches:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
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