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pymatgen.io.qchem.sets.html
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<div class="section" id="module-pymatgen.io.qchem.sets">
<span id="pymatgen-io-qchem-sets-module"></span><h1>pymatgen.io.qchem.sets module<a class="headerlink" href="#module-pymatgen.io.qchem.sets" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.qchem.sets.FreqSet">
<em class="property">class </em><code class="descname">FreqSet</code><span class="sig-paren">(</span><em>molecule</em>, <em>dft_rung=4</em>, <em>basis_set='6-311++G*'</em>, <em>pcm_dielectric=None</em>, <em>smd_solvent=None</em>, <em>scf_algorithm='gdm'</em>, <em>max_scf_cycles=200</em>, <em>overwrite_inputs=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/sets.html#FreqSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.qchem.sets.QChemDictSet</span></code></a></p>
<p>QChemDictSet for a single point calculation</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.qchem.sets.OptSet">
<em class="property">class </em><code class="descname">OptSet</code><span class="sig-paren">(</span><em>molecule</em>, <em>dft_rung=4</em>, <em>basis_set='6-311++G*'</em>, <em>pcm_dielectric=None</em>, <em>smd_solvent=None</em>, <em>scf_algorithm='gdm'</em>, <em>max_scf_cycles=200</em>, <em>geom_opt_max_cycles=200</em>, <em>overwrite_inputs=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/sets.html#OptSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.qchem.sets.QChemDictSet</span></code></a></p>
<p>QChemDictSet for a geometry optimization</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.qchem.sets.QChemDictSet">
<em class="property">class </em><code class="descname">QChemDictSet</code><span class="sig-paren">(</span><em>molecule</em>, <em>job_type</em>, <em>basis_set</em>, <em>scf_algorithm</em>, <em>dft_rung=4</em>, <em>pcm_dielectric=None</em>, <em>smd_solvent=None</em>, <em>max_scf_cycles=200</em>, <em>geom_opt_max_cycles=200</em>, <em>overwrite_inputs=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/sets.html#QChemDictSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.qchem.inputs.html#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.qchem.inputs.QCInput</span></code></a></p>
<p>Build a QCInput given all the various input parameters. Can be extended by standard implementations below.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<em>Pymatgen molecule object</em>) – </p></li>
<li><p><strong>job_type</strong> (<em>str</em>) – </p></li>
<li><p><strong>basis_set</strong> (<em>str</em>) – </p></li>
<li><p><strong>scf_algorithm</strong> (<em>str</em>) – </p></li>
<li><p><strong>dft_rung</strong> (<em>int</em>) – </p></li>
<li><p><strong>pcm_dielectric</strong> (<em>str</em>) – </p></li>
<li><p><strong>max_scf_cycles</strong> (<em>int</em>) – </p></li>
<li><p><strong>geom_opt_max_cycles</strong> (<em>int</em>) – </p></li>
<li><p><strong>overwrite_inputs</strong> (<em>dict</em>) – This is dictionary of QChem input sections to add or overwrite variables,</p></li>
<li><p><strong>available sections are currently rem</strong><strong>, </strong><strong>pcm</strong><strong>, </strong><strong>and solvent. So the accepted keys are rem</strong><strong>, </strong><strong>pcm</strong><strong>, or </strong><strong>solvent</strong> (<em>the</em>) – </p></li>
<li><p><strong>the value is a dictionary of key value pairs relevant to the section. An example would be adding a</strong> (<em>and</em>) – </p></li>
<li><p><strong>variable to the rem section that sets symmetry to false.</strong> (<em>new</em>) – </p></li>
<li><p><strong>overwrite_inputs = {"rem"</strong> (<em>ex.</em>) – {“symmetry”: “false”}}</p></li>
<li><p><strong>should be noted that if something like basis is added to the rem dict it will overwrite</strong> (<em>***It</em>) – </p></li>
<li><p><strong>default basis.***</strong> (<em>the</em>) – </p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.qchem.sets.SinglePointSet">
<em class="property">class </em><code class="descname">SinglePointSet</code><span class="sig-paren">(</span><em>molecule</em>, <em>dft_rung=4</em>, <em>basis_set='6-311++G*'</em>, <em>pcm_dielectric=None</em>, <em>smd_solvent=None</em>, <em>scf_algorithm='gdm'</em>, <em>max_scf_cycles=200</em>, <em>overwrite_inputs=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/qchem/sets.html#SinglePointSet"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.qchem.sets.QChemDictSet</span></code></a></p>
<p>QChemDictSet for a single point calculation</p>
</dd></dl>
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