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<div class="section" id="property">
<span id="sec-prop"></span><span id="index-0"></span><h1>Property<a class="headerlink" href="#property" title="Permalink to this headline">¶</a></h1>
<dl class="function">
<dt id="driver.property">
<code class="descname">property</code><span class="sig-paren">(</span><em>name</em><span class="optional">[</span>, <em>properties</em>, <em>molecule</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/driver.html#property"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#driver.property" title="Permalink to this definition">¶</a></dt>
<dd><p>Function to compute various properties.</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">prop()</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">none.</td>
</tr>
</tbody>
</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>This function at present has a limited functionality.
Consult the keywords sections of other modules for further property capabilities.</li>
</ul>
</div>
<table border="1" class="docutils">
<colgroup>
<col width="14%" />
<col width="3%" />
<col width="29%" />
<col width="11%" />
<col width="43%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Name</th>
<th class="head" colspan="2">Calls Method</th>
<th class="head">Reference</th>
<th class="head">Supported Properties</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>scf</td>
<td colspan="2">Self-consistent field method(s)</td>
<td>RHF/ROHF/UHF</td>
<td>Listed <a class="reference internal" href="oeprop.html#sec-oeprop"><span>here</span></a></td>
</tr>
<tr class="row-odd"><td colspan="5">hf | HF Self-consistent field method(s) | RHF/ROHF/UHF | Listed <a class="reference internal" href="oeprop.html#sec-oeprop"><span>here</span></a></td>
</tr>
<tr class="row-even"><td colspan="5">cc2 | 2nd-order approximate CCSD | RHF | dipole, quadrupole, polarizability, rotation, roa</td>
</tr>
<tr class="row-odd"><td>ccsd</td>
<td colspan="2">Coupled cluster singles and doubles (CCSD)</td>
<td>RHF</td>
<td>dipole, quadrupole, polarizability, rotation, roa</td>
</tr>
<tr class="row-even"><td>df-mp2</td>
<td colspan="2">MP2 with density fitting</td>
<td>RHF</td>
<td>dipole, quadrupole, mulliken_charges, no_occupations</td>
</tr>
<tr class="row-odd"><td>eom-cc2</td>
<td colspan="2">2nd-order approximate EOM-CCSD</td>
<td>RHF</td>
<td>oscillator_strength, rotational_strength</td>
</tr>
<tr class="row-even"><td>eom-ccsd</td>
<td colspan="2">Equation-of-motion CCSD (EOM-CCSD)</td>
<td>RHF</td>
<td>oscillator_strength, rotational_strength</td>
</tr>
<tr class="row-odd"><td>‘cisd’, ‘cisdt’,
‘cisdt’, ‘cisdtq’,
‘ci5’, etc...</td>
<td colspan="2">Configuration interaction</td>
<td>RHF/ROHF</td>
<td>dipole, quadrupole, transition_dipole, transition_quadrupole</td>
</tr>
<tr class="row-even"><td>‘fci’</td>
<td colspan="2">Full configuration interaction</td>
<td>RHF/ROHF</td>
<td>dipole, quadrupole, transition_dipole, transition_quadrupole</td>
</tr>
</tbody>
</table>
<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">'ccsd'</span></code> || etc.</p>
<p>First argument, usually unlabeled. Indicates the computational method
to be applied to the system.</p>
</li>
<li><strong>properties</strong> (<em>array of strings</em>) – <p><img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">[]</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/> || <code class="docutils literal"><span class="pre">['rotation',</span> <span class="pre">'polarizability',</span> <span class="pre">'oscillator_strength',</span> <span class="pre">'roa']</span></code> || etc.</p>
<p>Indicates which properties should be computed.</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] Optical rotation calculation</span>
<span class="gp">>>> </span><span class="nb">property</span><span class="p">(</span><span class="s">'cc2'</span><span class="p">,</span> <span class="n">properties</span><span class="o">=</span><span class="p">[</span><span class="s">'rotation'</span><span class="p">])</span>
</pre></div>
</div>
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