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<div class="section" id="counterpoise-correct">
<span id="sec-cp"></span><span id="index-0"></span><h1>Counterpoise Correct<a class="headerlink" href="#counterpoise-correct" title="Permalink to this headline">¶</a></h1>
<p><em>Code author: Robert M. Parrish</em></p>
<dl class="function">
<dt id="wrappers.cp">
<code class="descname">cp</code><span class="sig-paren">(</span><em>name</em><span class="optional">[</span>, <em>func</em>, <em>check_bsse</em>, <em>molecule</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/wrappers.html#cp"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#wrappers.cp" title="Permalink to this definition">¶</a></dt>
<dd><p>The cp function computes counterpoise-corrected two-body interaction energies
for complexes composed of arbitrary numbers of monomers.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Aliases:</th><td class="field-body">counterpoise_correct(), counterpoise_correction()</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(<em>float</em>) Counterpoise-corrected interaction energy in Hartrees.</td>
</tr>
<tr class="field-odd field"><th class="field-name">PSI variables:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="glossary_psivariables.html#psivar-CP-CORRECTED2-BODYINTERACTIONENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">CP-CORRECTED</span> <span class="pre">2-BODY</span> <span class="pre">INTERACTION</span> <span class="pre">ENERGY</span></code></a></li>
<li><a class="reference internal" href="glossary_psivariables.html#psivar-UNCP-CORRECTED2-BODYINTERACTIONENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">UNCP-CORRECTED</span> <span class="pre">2-BODY</span> <span class="pre">INTERACTION</span> <span class="pre">ENERGY</span></code></a></li>
</ul>
</td></tr></table>
<div class="admonition caution">
<p class="first admonition-title">Caution</p>
<p>Some features are not yet implemented. Buy a developer a coffee.</p>
<ul class="last simple">
<li>No values of func besides energy have been tested.</li>
<li>Table print-out needs improving. Add some PSI variables.</li>
</ul>
</div>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
<li><strong>name</strong> (<em>string</em>) – <p><code class="docutils literal"><span class="pre">'scf'</span></code> || <code class="docutils literal"><span class="pre">'ccsd(t)'</span></code> || etc.</p>
<p>First argument, usually unlabeled. Indicates the computational method
to be applied to the molecule. May be any valid argument 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>; however, SAPT is not appropriate.</p>
</li>
<li><strong>func</strong> (<a class="reference internal" href="notes_py.html#op-py-function"><span>function</span></a>) – <p><img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">energy</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/> || <code class="docutils literal"><span class="pre">optimize</span></code> || <code class="docutils literal"><span class="pre">cbs</span></code></p>
<p>Indicates the type of calculation to be performed on the molecule
and each of its monomers. The default performs a single-point
<code class="docutils literal"><span class="pre">energy('name')</span></code>, while <code class="docutils literal"><span class="pre">optimize</span></code> perfoms a geometry optimization
on each system, and <code class="docutils literal"><span class="pre">cbs</span></code> performs a compound single-point energy.
If a nested series of python functions is intended
(see <a class="reference internal" href="intercalls.html#sec-intercalls"><span>Function Intercalls</span></a>), use keyword <code class="docutils literal"><span class="pre">cp_func</span></code> instead of <code class="docutils literal"><span class="pre">func</span></code>.</p>
</li>
<li><strong>check_bsse</strong> (<a class="reference internal" href="notes_py.html#op-py-boolean"><span>boolean</span></a>) – <p><code class="docutils literal"><span class="pre">'on'</span></code> || <img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">'off'</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/></p>
<p>Indicates whether to additionally compute un-counterpoise corrected
monomers and thus obtain an estimate for the basis set superposition error.</p>
</li>
<li><strong>molecule</strong> (<a class="reference internal" href="notes_py.html#op-py-molecule"><span>molecule</span></a>) – <p><code class="docutils literal"><span class="pre">h2o</span></code> || etc.</p>
<p>The target molecule, if not the last molecule defined.</p>
</li>
</ul>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Examples:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [1] counterpoise-corrected density-fitted mp2 interaction energy</span>
<span class="gp">>>> </span><span class="n">cp</span><span class="p">(</span><span class="s">'df-mp2'</span><span class="p">)</span>
</pre></div>
</div>
</dd></dl>
<dl class="function">
<dt id="wrappers.n_body">
<code class="descname">n_body</code><span class="sig-paren">(</span><em>name</em><span class="optional">[</span>, <em>func</em>, <em>bsse</em>, <em>max_n_body</em>, <em>do_total</em>, <em>external</em>, <em>external_monomers</em>, <em>molecule</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/wrappers.html#n_body"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#wrappers.n_body" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
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