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<div class="section" id="interface-to-mrcc-by-m-ka-acutellay">
<span id="sec-mrcc"></span><span id="index-0"></span><h1>Interface to MRCC by M. Kállay<a class="headerlink" href="#interface-to-mrcc-by-m-ka-acutellay" title="Permalink to this headline">¶</a></h1>
<p><em>Code author: Justin M. Turney and Andrew C. Simmonett</em></p>
<p><em>Section author: Justin M. Turney</em></p>
<p><em>Module:</em> <a class="reference internal" href="autodir_options_c/module__mrcc.html#apdx-mrcc"><span>Keywords</span></a>, <a class="reference internal" href="autodir_psivariables/module__mrcc.html#apdx-mrcc-psivar"><span>PSI Variables</span></a>, <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/src/bin/mrcc">MRCC</a>, <a class="reference internal" href="autodoc_testsuite_dftd3.html#apdx-testsuitedftd3"><span>Samples</span></a></p>
<p><span class="sc">Psi4</span> contains code to interface to the MRCC program of M. Kállay
and J. Gauss. The license and source code of the MRCC program must be
obtained from Mihály Kállay (<a class="reference external" href="http://www.mrcc.hu/">http://www.mrcc.hu/</a>).</p>
<div class="section" id="installation">
<h2>Installation<a class="headerlink" href="#installation" title="Permalink to this headline">¶</a></h2>
<p>Follow the instructions provided with the source to build the MRCC programs.
To be used by <span class="sc">Psi4</span>, ensure that the program binary (<code class="docutils literal"><span class="pre">dmrcc</span></code>) can be
found in your <span class="target" id="index-1"></span><a class="reference internal" href="external.html#envvar-PATH"><code class="xref std std-envvar docutils literal"><span class="pre">PATH</span></code></a>. If <span class="sc">Psi4</span> is unable to execute the binary, an
error will be reported.</p>
</div>
<div class="section" id="running-mrcc">
<h2>Running MRCC<a class="headerlink" href="#running-mrcc" title="Permalink to this headline">¶</a></h2>
<p>MRCC can be invoked in similar fashion as other theories provided in <span class="sc">Psi4</span>.
For example, if you want to obtain the CCSDT energy for water with cc-pVDZ using
MRCC simply provide the following:</p>
<div class="highlight-python"><div class="highlight"><pre>molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis cc-pVDZ
}
energy('mrccsdt')
</pre></div>
</div>
<p><code class="docutils literal"><span class="pre">'mrccsdt'</span></code> in the call to <a class="reference internal" href="energy.html#driver.energy" title="driver.energy"><code class="xref py py-func docutils literal"><span class="pre">energy()</span></code></a> instructs <span class="sc">Psi4</span> to first
perform an RHF calculation and then call MRCC to compute the CCSDT energy.
For a CCSDT(Q) energy, simply use <code class="docutils literal"><span class="pre">'mrccsdt(q)'</span></code> in the call to
<a class="reference internal" href="energy.html#driver.energy" title="driver.energy"><code class="xref py py-func docutils literal"><span class="pre">energy()</span></code></a>. MRCC can be used to perform geometry optimization and
frequency calculations for electronic ground states only.</p>
<p>At this time, <span class="sc">Psi4</span> is only able to automatically generate the proper
input file for MRCC for the methods listed in table below.
To utilize any method described in the table, you must prefix
the method name with <code class="docutils literal"><span class="pre">MR</span></code>. For other methods, you will be required to
use the MRCC keywords described in Appendix <a class="reference internal" href="autodir_options_c/module__mrcc.html#apdx-mrcc"><span>MRCC</span></a>.
Note that perturbative methods (<code class="docutils literal"><span class="pre">ccsd(t)</span></code>, <code class="docutils literal"><span class="pre">ccsdtqp(h)_l</span></code>, etc.)
are not available with <a class="reference internal" href="autodoc_glossary_options_c.html#term-reference-scf"><span class="xref std std-term">REFERENCE</span></a> ROHF.</p>
<blockquote id="table-energy-mrcc">
<div><table border="1" class="docutils">
<colgroup>
<col width="22%" />
<col width="78%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method in Kallay’s MRCC program <a class="reference internal" href="#sec-mrcc"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>mrccsd</td>
<td>CC through doubles</td>
</tr>
<tr class="row-odd"><td>mrccsdt</td>
<td>CC through triples</td>
</tr>
<tr class="row-even"><td>mrccsdtq</td>
<td>CC through quadruples</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp</td>
<td>CC through quintuples</td>
</tr>
<tr class="row-even"><td>mrccsdtqph</td>
<td>CC through sextuples</td>
</tr>
<tr class="row-odd"><td>mrccsd(t)</td>
<td>CC through doubles with perturbative triples</td>
</tr>
<tr class="row-even"><td>mrccsdt(q)</td>
<td>CC through triples with perturbative quadruples</td>
</tr>
<tr class="row-odd"><td>mrccsdtq(p)</td>
<td>CC through quadruples with pertubative quintuples</td>
</tr>
<tr class="row-even"><td>mrccsdtqp(h)</td>
<td>CC through quintuples with pertubative sextuples</td>
</tr>
<tr class="row-odd"><td>mrccsd(t)_l</td>
<td> </td>
</tr>
<tr class="row-even"><td>mrccsdt(q)_l</td>
<td> </td>
</tr>
<tr class="row-odd"><td>mrccsdtq(p)_l</td>
<td> </td>
</tr>
<tr class="row-even"><td>mrccsdtqp(h)_l</td>
<td> </td>
</tr>
<tr class="row-odd"><td>mrccsdt-1a</td>
<td>CC through doubles with iterative triples (cheapest terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtq-1a</td>
<td>CC through triples with iterative quadruples (cheapest terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp-1a</td>
<td>CC through quadruples with iterative quintuples (cheapest terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqph-1a</td>
<td>CC through quintuples with iterative sextuples (cheapest terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdt-1b</td>
<td>CC through doubles with iterative triples (cheaper terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtq-1b</td>
<td>CC through triples with iterative quadruples (cheaper terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp-1b</td>
<td>CC through quadruples with iterative quintuples (cheaper terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqph-1b</td>
<td>CC through quintuples with iterative sextuples (cheaper terms)</td>
</tr>
<tr class="row-odd"><td>mrcc2</td>
<td>approximate CC through doubles</td>
</tr>
<tr class="row-even"><td>mrcc3</td>
<td>approximate CC through triples</td>
</tr>
<tr class="row-odd"><td>mrcc4</td>
<td>approximate CC through quadruples</td>
</tr>
<tr class="row-even"><td>mrcc5</td>
<td>approximate CC through quintuples</td>
</tr>
<tr class="row-odd"><td>mrcc6</td>
<td>approximate CC through sextuples</td>
</tr>
<tr class="row-even"><td>mrccsdt-3</td>
<td>CC through doubles with iterative triples (all but the most expensive terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtq-3</td>
<td>CC through triples with iterative quadruples (all but the most expensive terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqp-3</td>
<td>CC through quadruples with iterative quintuples (all but the most expensive terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqph-3</td>
<td>CC through quintuples with iterative sextuples (all but the most expensive terms)</td>
</tr>
</tbody>
</table>
</div></blockquote>
<p>Frozen-core approximation is also supported in the MRCC interface.
To optimize CH<sub>4</sub> with CCSDT freezing the 1<em>s</em> on carbon, run:</p>
<div class="highlight-python"><div class="highlight"><pre>molecule H2O {
O
H 1 r
H 1 r 2 104.5
r = 1.0
}
set {
basis cc-pVDZ
freeze_core true
}
optimize('mrccsdt')
</pre></div>
</div>
</div>
<div class="section" id="interface-details">
<h2>Interface Details<a class="headerlink" href="#interface-details" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils" id="id1">
<span id="table-mrcc-mrcc-method"></span><caption><span class="caption-text">MRCC methods</span><a class="headerlink" href="#id1" title="Permalink to this table">¶</a></caption>
<colgroup>
<col width="22%" />
<col width="15%" />
<col width="64%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head"><a class="reference internal" href="autodoc_glossary_options_c.html#term-mrcc-method-mrcc"><span class="xref std std-term">MRCC_METHOD</span></a></th>
<th class="head">Method</th>
<th class="head">Description</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>1</td>
<td>CC</td>
<td> </td>
</tr>
<tr class="row-odd"><td>2</td>
<td>CC(n-1)[n]</td>
<td> </td>
</tr>
<tr class="row-even"><td>3</td>
<td>CC(n-1)(n)</td>
<td>(CC(n-1)[n] energy is also calculated)</td>
</tr>
<tr class="row-odd"><td>4</td>
<td>CC(n-1)(n)_L</td>
<td>(CC(n-1)[n] and CC(n-1)(n) energies are also calculated)</td>
</tr>
<tr class="row-even"><td>5</td>
<td>CC(n)-1a</td>
<td> </td>
</tr>
<tr class="row-odd"><td>6</td>
<td>CC(n)-1b</td>
<td> </td>
</tr>
<tr class="row-even"><td>7</td>
<td>CCn</td>
<td> </td>
</tr>
<tr class="row-odd"><td>8</td>
<td>CC(n)-3</td>
<td> </td>
</tr>
</tbody>
</table>
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<ul>
<li><a class="reference internal" href="#">Interface to MRCC by M. Kállay</a><ul>
<li><a class="reference internal" href="#installation">Installation</a></li>
<li><a class="reference internal" href="#running-mrcc">Running MRCC</a></li>
<li><a class="reference internal" href="#interface-details">Interface Details</a></li>
</ul>
</li>
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