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2.0
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<div class="section" id="scf">
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<span id="id1"></span><h1>scf<a class="headerlink" href="#scf" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>The <a class="reference internal" href="#scf"><span class="std std-ref">scf</span></a> program performs <em>Restricted</em> Hartree-Fock
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calculations (the spatial part of the <abbr title="Molecular Orbitals">MOs</abbr> is common for alpha and beta
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spinorbitals).</p>
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<p>It performs the following actions:</p>
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<ol class="arabic simple">
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<li>Compute/Read all the one- and two-electron integrals, and store them
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in memory</li>
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<li>Check in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database if there is a set of <abbr title="Molecular Orbitals">MOs</abbr>.
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If there is, it will read them as initial guess. Otherwise, it will
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create a guess.</li>
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<li>Perform the <abbr title="Self Consistent Field">SCF</abbr> iterations</li>
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</ol>
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<p>For the keywords related to the <abbr title="Self Consistent Field">SCF</abbr> procedure, see the <code class="docutils literal notranslate"><span class="pre">scf_utils</span></code>
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directory where you will find all options.</p>
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<p>At each iteration, the <abbr title="Molecular Orbitals">MOs</abbr> are saved in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database. Hence,
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if the calculation crashes for any unexpected reason, the calculation
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can be restarted by running again the <abbr title="Self Consistent Field">SCF</abbr> with the same <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>
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database.</p>
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<p>To start again a fresh <abbr title="Self Consistent Field">SCF</abbr> calculation, the <abbr title="Molecular Orbitals">MOs</abbr> can be reset by
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running the <span class="xref std std-ref">qp_reset</span> command.</p>
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<p>The <a class="reference external" href="https://en.wikipedia.org/w/index.php?title=DIIS">DIIS</a> algorithm is implemented, as well as the <a class="reference external" href="https://doi.org/10.1002/qua.560070407">level-shifting</a>
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method. If the <abbr title="Self Consistent Field">SCF</abbr> does not converge, try again with a higher value of
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<code class="xref std std-option docutils literal notranslate"><span class="pre">level_shift</span></code>.</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">create_guess()</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">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">run()</span></code></li>
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</ul>
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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/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</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/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
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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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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></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_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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<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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</ul>
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</td></tr></table>
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</div></blockquote>
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</div>
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