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<div class="section" id="multireference-configuration-interaction-mrci">
<span id="mrci"></span><h1>Multireference configuration interaction (MRCI)<a class="headerlink" href="#multireference-configuration-interaction-mrci" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>Fully internally contracted multireference configuration interactions up to the two-electron excitation (MRCISD).
This is implemented with the automatical code generator SMITH3.
By default, the Davidson corrected (+Q) energy is also printed.</p>
<p>Title: <code class="docutils literal notranslate"><span class="pre">smith</span></code>, method: <code class="docutils literal notranslate"><span class="pre">mrci</span></code></p>
</div>
<div class="section" id="prerequisites">
<h2>Prerequisites<a class="headerlink" href="#prerequisites" title="Permalink to this headline">¶</a></h2>
<p>A reference wavefunction generated by a <a class="reference internal" href="../scf/hf.html#hf"><span class="std std-ref">HF</span></a> or <a class="reference internal" href="../multi/casscf.html#casscf"><span class="std std-ref">CASSCF</span></a> calculation.</p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="section" id="casscf-keywords">
<h3>CASSCF keywords<a class="headerlink" href="#casscf-keywords" title="Permalink to this headline">¶</a></h3>
<p>See <a class="reference internal" href="../multi/casscf.html#casscf"><span class="std std-ref">Complete active space self-consistent field (CASSCF)</span></a>.</p>
</div>
<div class="section" id="smith-keywords">
<h3>SMITH keywords<a class="headerlink" href="#smith-keywords" title="Permalink to this headline">¶</a></h3>
<p>The default values are recommended unless mentioned otherwise.</p>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Convergence threshold.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 1.0e-8 (gradient) 1.0e-6 (otherwise)</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh_overlap</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Overlap threshold.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 1.0e-9</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">frozen</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Freeze core orbitals.</div>
<div class="line"><strong>Datatype</strong>: bool</div>
<div class="line"><strong>Default</strong>: true</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ncore</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of frozen core orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> If <code class="docutils literal notranslate"><span class="pre">frozen</span></code> is true, subvalence orbitals are frozen. If false, zero.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nfrozenvirt</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of frozen virtual orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of iterations in MRCI calculations.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 50</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxtile</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of orbitals in a single data tile used in SMITH3.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">davidson_subspace</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of vectors retained in the limited-memory Davidson algorithm.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
<div class="line"><strong>Recommendation:</strong> Reduce if an insufficient amount of memory is available (do not reduce to a value lower than 3).</div>
</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"molecule"</span><span class="p">,</span>
<span class="s2">"basis"</span> <span class="o">:</span> <span class="s2">"svp"</span><span class="p">,</span>
<span class="s2">"df_basis"</span> <span class="o">:</span> <span class="s2">"svp-jkfit"</span><span class="p">,</span>
<span class="s2">"angstrom"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"geometry"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"O"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.000000</span><span class="p">,</span> <span class="mf">1.210000</span><span class="p">]},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"O"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.000000</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">]}</span>
<span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"casscf"</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">7</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">2</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"smith"</span><span class="p">,</span>
<span class="s2">"method"</span> <span class="o">:</span> <span class="s2">"mrci"</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
<p>from which one obtains</p>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="o">*</span> <span class="nx">freezing</span> <span class="mi">2</span> <span class="nx">orbitals</span>
<span class="o">*</span> <span class="nx">XMS</span> <span class="nx">rotation</span> <span class="nx">is</span> <span class="nx">only</span> <span class="nx">appropriate</span> <span class="k">for</span> <span class="nx">CASPT2</span><span class="p">,</span> <span class="nx">and</span> <span class="nx">will</span> <span class="nx">not</span> <span class="nx">be</span> <span class="nx">used</span> <span class="kd">with</span> <span class="nx">mrci</span>
<span class="o">-</span> <span class="nx">MO</span> <span class="nx">integral</span> <span class="nx">evaluation</span> <span class="mf">0.01</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">3</span> <span class="o">/</span> <span class="mi">4</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">0.0000e+00</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">0.0000e+00</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">3</span> <span class="o">/</span> <span class="mi">4</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">3.9968e-15</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">1.1102e-15</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">4</span> <span class="o">/</span> <span class="mi">8</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">1.0380e-15</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">2.9134e-15</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">6</span> <span class="o">/</span> <span class="mi">8</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">0.0000e+00</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">0.0000e+00</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">6</span> <span class="o">/</span> <span class="mi">8</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">1.2102e-15</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">9.1101e-16</span>
<span class="o">-</span> <span class="nx">RDM</span> <span class="o">+</span> <span class="nx">denominator</span> <span class="nx">evaluation</span> <span class="mf">0.00</span>
<span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">0.4388085255</span>
<span class="o">----</span> <span class="nx">iteration</span> <span class="o">----</span>
<span class="mi">0</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.74880423</span> <span class="mf">0.00455295</span> <span class="mf">0.06</span>
<span class="mi">1</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76848791</span> <span class="mf">0.00088584</span> <span class="mf">0.06</span>
<span class="mi">2</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76925804</span> <span class="mf">0.00021094</span> <span class="mf">0.06</span>
<span class="mi">3</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76932381</span> <span class="mf">0.00006783</span> <span class="mf">0.07</span>
<span class="mi">4</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76932906</span> <span class="mf">0.00001772</span> <span class="mf">0.07</span>
<span class="mi">5</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76932932</span> <span class="mf">0.00000337</span> <span class="mf">0.06</span>
<span class="mi">6</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.76932933</span> <span class="mf">0.00000065</span> <span class="mf">0.07</span>
<span class="o">-------------------</span>
<span class="o">-</span> <span class="nx">MRCI</span> <span class="nx">energy</span> <span class="nx">evaluation</span> <span class="mf">0.46</span>
<span class="mi">0</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.80276480</span> <span class="mf">0.00000000</span> <span class="mf">0.00</span>
<span class="o">-</span> <span class="nx">MRCI</span><span class="o">+</span><span class="nx">Q</span> <span class="nx">energy</span> <span class="nx">evaluation</span> <span class="mf">0.00</span>
<span class="o">*</span> <span class="nx">METHOD</span><span class="o">:</span> <span class="nx">SMITH</span> <span class="mf">0.48</span>
</pre></div>
</div>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<p>Fully internally contracted MRCI itself is not particularly new.</p>
<div class="section" id="bagel-references">
<h3>BAGEL References<a class="headerlink" href="#bagel-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="38%" />
<col width="63%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>SMITH3</td>
<td>M. K. MacLeod and T. Shiozaki, J. Chem. Phys. <strong>142</strong>, 010507 (2015)</td>
</tr>
<tr class="row-odd"><td>Relativistic extension</td>
<td>T. Shiozaki and W. Mizukami, J. Chem. Theory Comput. <strong>11</strong>, 4733 (2015)</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="general-references">
<h3>General References<a class="headerlink" href="#general-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="38%" />
<col width="63%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>Fully internally contracted MRCI</td>
<td>H.-J. Werner and E.-A. Reinsch, J. Chem. Phys. <strong>76</strong>, 3144 (1982)</td>
</tr>
<tr class="row-odd"><td>Modern implementation</td>
<td>M. Saitow, Y. Kurashige, and T. Yanai, J. Chem. Phys. <strong>139</strong>, 044118 (2013)</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</div>
</div>
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