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<a href="../index.html" class="icon icon-home"> Quantum Package
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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<div class="section" id="cis">
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<span id="id1"></span><h1>cis<a class="headerlink" href="#cis" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>Configuration Interaction with Single excitations.</p>
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<p>This program takes a reference Slater determinant of ROHF-like
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occupancy, and performs all single excitations on top of it.
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Disregarding spatial symmetry, it computes the <cite>n_states</cite> lowest
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eigenstates of that CI matrix. (see <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a>)</p>
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<p>This program can be useful in many cases:</p>
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<p>To be sure to have the lowest <abbr title="Self Consistent Field">SCF</abbr> solution, perform an <a class="reference internal" href="scf.html#scf"><span class="std std-ref">scf</span></a>
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(see the <span class="xref std std-ref">hartree_fock</span> module), then a <a class="reference internal" href="#cis"><span class="std std-ref">cis</span></a>, save
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the natural orbitals (see <a class="reference internal" href="save_natorb.html#save-natorb"><span class="std std-ref">save_natorb</span></a>) and re-run an
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<a class="reference internal" href="scf.html#scf"><span class="std std-ref">scf</span></a> optimization from this <abbr title="Molecular Orbital">MO</abbr> guess.</p>
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<p>The lowest excited states are much likely to be dominated by
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single-excitations. Therefore, running a <a class="reference internal" href="#cis"><span class="std std-ref">cis</span></a> will save
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the <cite>n_states</cite> lowest states within the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> space in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>
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directory, which can afterwards be used as guess wave functions for
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a further multi-state <abbr title="Full Configuration Interaction">FCI</abbr> calculation if <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-read-wf"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">read_wf</span></code></a>
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is set to <code class="docutils literal notranslate"><span class="pre">true</span></code> before running the <a class="reference internal" href="fci.html#fci"><span class="std std-ref">fci</span></a>
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executable.</p>
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<p>If <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-s2-eig"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">s2_eig</span></code></a> is set to <code class="docutils literal notranslate"><span class="pre">true</span></code>, the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr>
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will only retain states having the expected <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span> value (see
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<a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-expected-s2"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">expected_s2</span></code></a>). Otherwise, the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> will take
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the lowest <a class="reference internal" href="../modules/determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a>, whatever multiplicity
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they are.</p>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p>To discard some orbitals, use the <a class="reference internal" href="../users_guide/qp_set_mo_class.html#qp-set-mo-class"><span class="std std-ref">qp_set_mo_class</span></a>
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command to specify:</p>
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<ul class="last simple">
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<li><em>core</em> orbitals which will be always doubly occupied</li>
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<li><em>act</em> orbitals where an electron can be either excited from or to</li>
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<li><em>del</em> orbitals which will be never occupied</li>
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</ul>
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</div>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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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">run()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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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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</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><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><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></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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© Copyright 2018, A. Scemama, E. Giner
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