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<!DOCTYPE html>
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<title>pymatgen.io.qchem package — pymatgen 2023.7.17 documentation</title>
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<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.io.qchem package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.qchem.inputs">pymatgen.io.qchem.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput"><code class="docutils literal notranslate"><span class="pre">QCInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.almo_template"><code class="docutils literal notranslate"><span class="pre">QCInput.almo_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template"><code class="docutils literal notranslate"><span class="pre">QCInput.cdft_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.find_sections"><code class="docutils literal notranslate"><span class="pre">QCInput.find_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.from_file"><code class="docutils literal notranslate"><span class="pre">QCInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file"><code class="docutils literal notranslate"><span class="pre">QCInput.from_multi_jobs_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.from_str"><code class="docutils literal notranslate"><span class="pre">QCInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template"><code class="docutils literal notranslate"><span class="pre">QCInput.geom_opt_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.get_string"><code class="docutils literal notranslate"><span class="pre">QCInput.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template"><code class="docutils literal notranslate"><span class="pre">QCInput.molecule_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string"><code class="docutils literal notranslate"><span class="pre">QCInput.multi_job_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template"><code class="docutils literal notranslate"><span class="pre">QCInput.nbo_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.opt_template"><code class="docutils literal notranslate"><span class="pre">QCInput.opt_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template"><code class="docutils literal notranslate"><span class="pre">QCInput.pcm_nonels_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template"><code class="docutils literal notranslate"><span class="pre">QCInput.pcm_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.plots_template"><code class="docutils literal notranslate"><span class="pre">QCInput.plots_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_almo"><code class="docutils literal notranslate"><span class="pre">QCInput.read_almo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft"><code class="docutils literal notranslate"><span class="pre">QCInput.read_cdft()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt"><code class="docutils literal notranslate"><span class="pre">QCInput.read_geom_opt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule"><code class="docutils literal notranslate"><span class="pre">QCInput.read_molecule()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo"><code class="docutils literal notranslate"><span class="pre">QCInput.read_nbo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_opt"><code class="docutils literal notranslate"><span class="pre">QCInput.read_opt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm"><code class="docutils literal notranslate"><span class="pre">QCInput.read_pcm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels"><code class="docutils literal notranslate"><span class="pre">QCInput.read_pcm_nonels()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_plots"><code class="docutils literal notranslate"><span class="pre">QCInput.read_plots()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_rem"><code class="docutils literal notranslate"><span class="pre">QCInput.read_rem()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_scan"><code class="docutils literal notranslate"><span class="pre">QCInput.read_scan()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_smx"><code class="docutils literal notranslate"><span class="pre">QCInput.read_smx()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent"><code class="docutils literal notranslate"><span class="pre">QCInput.read_solvent()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_svp"><code class="docutils literal notranslate"><span class="pre">QCInput.read_svp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw"><code class="docutils literal notranslate"><span class="pre">QCInput.read_vdw()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.rem_template"><code class="docutils literal notranslate"><span class="pre">QCInput.rem_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.scan_template"><code class="docutils literal notranslate"><span class="pre">QCInput.scan_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.smx_template"><code class="docutils literal notranslate"><span class="pre">QCInput.smx_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template"><code class="docutils literal notranslate"><span class="pre">QCInput.solvent_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.svp_template"><code class="docutils literal notranslate"><span class="pre">QCInput.svp_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template"><code class="docutils literal notranslate"><span class="pre">QCInput.van_der_waals_template()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file"><code class="docutils literal notranslate"><span class="pre">QCInput.write_multi_job_file()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.qchem.outputs">pymatgen.io.qchem.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput"><code class="docutils literal notranslate"><span class="pre">QCOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._check_completion_errors"><code class="docutils literal notranslate"><span class="pre">QCOutput._check_completion_errors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._detect_general_warnings"><code class="docutils literal notranslate"><span class="pre">QCOutput._detect_general_warnings()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._get_grad_format_length"><code class="docutils literal notranslate"><span class="pre">QCOutput._get_grad_format_length()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_SCF"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_SCF()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_almo_msdft"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_almo_msdft()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_cdft"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_cdft()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_charge_and_multiplicity"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_charge_and_multiplicity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_charges_and_dipoles"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_charges_and_dipoles()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_cmirs_information"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_cmirs_information()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_coefficient_matrix"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_coefficient_matrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_eigenvalues"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_eigenvalues()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_fock_matrix"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_fock_matrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_force_data"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_force_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_frequency_data"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_frequency_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_geometries"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_geometries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_gradients"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_gradients()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_isosvp_information"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_isosvp_information()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_nbo_data"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_nbo_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_optimization_data"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_optimization_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_pcm_information"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_pcm_information()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_scan_data"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_scan_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_smd_information"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_smd_information()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput._read_species_and_inital_geometry"><code class="docutils literal notranslate"><span class="pre">QCOutput._read_species_and_inital_geometry()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">QCOutput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file"><code class="docutils literal notranslate"><span class="pre">QCOutput.multiple_outputs_from_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.check_for_structure_changes"><code class="docutils literal notranslate"><span class="pre">check_for_structure_changes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.get_percentage"><code class="docutils literal notranslate"><span class="pre">get_percentage()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.jump_to_header"><code class="docutils literal notranslate"><span class="pre">jump_to_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.nbo_parser"><code class="docutils literal notranslate"><span class="pre">nbo_parser()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.parse_hybridization_character"><code class="docutils literal notranslate"><span class="pre">parse_hybridization_character()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.parse_hyperbonds"><code class="docutils literal notranslate"><span class="pre">parse_hyperbonds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.parse_natural_populations"><code class="docutils literal notranslate"><span class="pre">parse_natural_populations()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.parse_perturbation_energy"><code class="docutils literal notranslate"><span class="pre">parse_perturbation_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.outputs.z_int"><code class="docutils literal notranslate"><span class="pre">z_int()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.qchem.sets">pymatgen.io.qchem.sets module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.ForceSet"><code class="docutils literal notranslate"><span class="pre">ForceSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.FreqSet"><code class="docutils literal notranslate"><span class="pre">FreqSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.OptSet"><code class="docutils literal notranslate"><span class="pre">OptSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.PESScanSet"><code class="docutils literal notranslate"><span class="pre">PESScanSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet"><code class="docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet.write"><code class="docutils literal notranslate"><span class="pre">QChemDictSet.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.SinglePointSet"><code class="docutils literal notranslate"><span class="pre">SinglePointSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.sets.TransitionStateSet"><code class="docutils literal notranslate"><span class="pre">TransitionStateSet</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.qchem.utils">pymatgen.io.qchem.utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.lower_and_check_unique"><code class="docutils literal notranslate"><span class="pre">lower_and_check_unique()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.process_parsed_HESS"><code class="docutils literal notranslate"><span class="pre">process_parsed_HESS()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.process_parsed_coords"><code class="docutils literal notranslate"><span class="pre">process_parsed_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.process_parsed_fock_matrix"><code class="docutils literal notranslate"><span class="pre">process_parsed_fock_matrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.read_matrix_pattern"><code class="docutils literal notranslate"><span class="pre">read_matrix_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.read_pattern"><code class="docutils literal notranslate"><span class="pre">read_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.qchem.utils.read_table_pattern"><code class="docutils literal notranslate"><span class="pre">read_table_pattern()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
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<section id="module-pymatgen.io.qchem">
<span id="pymatgen-io-qchem-package"></span><h1>pymatgen.io.qchem package<a class="headerlink" href="#module-pymatgen.io.qchem" title="Permalink to this heading"></a></h1>
<p>This package implements modules for input and output to and from Qchem.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.qchem.inputs">
<span id="pymatgen-io-qchem-inputs-module"></span><h2>pymatgen.io.qchem.inputs module<a class="headerlink" href="#module-pymatgen.io.qchem.inputs" title="Permalink to this heading"></a></h2>
<p>Classes for reading/manipulating/writing QChem input files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">van_der_waals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputFile</span></code></a></p>
<p>An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file.
To add a new section one needs to modify __init__, __str__, from_sting and add static methods
to read and write the new section i.e. section_template and read_section. By design, there is very little (or no)
checking that input parameters conform to the appropriate QChem format, this responsible lands on the user or a
separate error handling software.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<em>pymatgen Molecule object</em><em>, </em><em>list</em><em> of </em><em>Molecule objects</em><em>, or </em><em>"read"</em>) – Input molecule(s). molecule can be set as a pymatgen Molecule object, a list of such
Molecule objects, or as the string “read”. “read” can be used in multi_job QChem input
files where the molecule is read in from the previous calculation.</p></li>
<li><p><strong>rem</strong> (<em>dict</em>) – A dictionary of all the input parameters for the rem section of QChem input file.
Ex. rem = {‘method’: ‘rimp2’, ‘basis’: ‘6-31*G++’ … }</p></li>
<li><p><strong>opt</strong> (<em>dict</em><em> of </em><em>lists</em>) – A dictionary of opt sections, where each opt section is a key and the corresponding
values are a list of strings. Strings must be formatted as instructed by the QChem manual.
The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT
Ex. opt = {“CONSTRAINT”: [“tors 2 3 4 5 25.0”, “tors 2 5 7 9 80.0”], “FIXED”: [“2 XY”]}</p></li>
<li><p><strong>pcm</strong> (<em>dict</em>) – A dictionary of the PCM section, defining behavior for use of the polarizable continuum model.
Ex: pcm = {“theory”: “cpcm”, “hpoints”: 194}</p></li>
<li><p><strong>solvent</strong> (<em>dict</em>) – A dictionary defining the solvent parameters used with PCM.
Ex: solvent = {“dielectric”: 78.39, “temperature”: 298.15}</p></li>
<li><p><strong>smx</strong> (<em>dict</em>) – A dictionary defining solvent parameters used with the SMD method, a solvent method that adds
short-range terms to PCM.
Ex: smx = {“solvent”: “water”}</p></li>
<li><p><strong>scan</strong> (<em>dict</em><em> of </em><em>lists</em>) – A dictionary of scan variables. Because two constraints of the same type are allowed (for instance, two
torsions or two bond stretches), each TYPE of variable (stre, bend, tors) should be its own key in the
dict, rather than each variable. Note that the total number of variable (sum of lengths of all lists)
CANNOT be
more than two.
Ex. scan = {“stre”: [“3 6 1.5 1.9 0.1”], “tors”: [“1 2 3 4 -180 180 15”]}</p></li>
<li><p><strong>van_der_waals</strong> (<em>dict</em>) – A dictionary of custom van der Waals radii to be used when constructing cavities for the PCM
model or when computing, e.g. Mulliken charges. They keys are strs whose meaning depends on
the value of vdw_mode, and the values are the custom radii in angstroms.</p></li>
<li><p><strong>vdw_mode</strong> (<em>str</em>) – Method of specifying custom van der Waals radii - ‘atomic’ or ‘sequential’.
In ‘atomic’ mode (default), dict keys represent the atomic number associated with each
radius (e.g., 12 = carbon). In ‘sequential’ mode, dict keys represent the sequential
position of a single specific atom in the input structure.</p></li>
<li><p><strong>plots</strong> (<em>dict</em>) – A dictionary of all the input parameters for the plots section of the QChem input file.</p></li>
<li><p><strong>nbo</strong> (<em>dict</em>) – A dictionary of all the input parameters for the nbo section of the QChem input file.</p></li>
<li><p><strong>geom_opt</strong> (<em>dict</em>) – A dictionary of input parameters for the geom_opt section of the QChem input file.
This section is required when using the new libopt3 geometry optimizer.</p></li>
<li><p><strong>cdft</strong> (<em>list</em><em> of </em><em>lists</em><em> of </em><em>dicts</em>) – <p>A list of lists of dictionaries, where each dictionary represents a charge constraint in the
cdft section of the QChem input file.</p>
<p>Each entry in the main list represents one state (allowing for multi-configuration calculations
using constrained density functional theory - configuration interaction (CDFT-CI).
Each state is represented by a list, which itself contains some number of constraints
(dictionaries).</p>
<p>Ex:</p>
<ol class="arabic simple">
<li><p>For a single-state calculation with two constraints:</p></li>
</ol>
<blockquote>
<div><dl>
<dt>cdft=[[</dt><dd><p>{“value”: 1.0, “coefficients”: [1.0], “first_atoms”: [1], “last_atoms”: [2], “types”: [None]},
{“value”: 2.0, “coefficients”: [1.0, -1.0], “first_atoms”: [1, 17], “last_atoms”: [3, 19],</p>
<blockquote>
<div><p>”types”: [“s”]}</p>
</div></blockquote>
</dd>
</dl>
</div></blockquote>
<p>]]</p>
<p>Note that a type of None will default to a charge constraint (which can also be accessed by
requesting a type of “c” or “charge”.</p>
<p>2. For a multi-reference calculation:
cdft=[</p>
<blockquote>
<div><dl class="simple">
<dt>[</dt><dd><dl class="simple">
<dt>{“value”: 1.0, “coefficients”: [1.0], “first_atoms”: [1], “last_atoms”: [27],</dt><dd><p>”types”: [“c”]},</p>
</dd>
<dt>{“value”: 0.0, “coefficients”: [1.0], “first_atoms”: [1], “last_atoms”: [27],</dt><dd><p>”types”: [“s”]},</p>
</dd>
</dl>
</dd>
</dl>
<p>],
[</p>
<blockquote>
<div><dl class="simple">
<dt>{“value”: 0.0, “coefficients”: [1.0], “first_atoms”: [1], “last_atoms”: [27],</dt><dd><p>”types”: [“c”]},</p>
</dd>
<dt>{“value”: -1.0, “coefficients”: [1.0], “first_atoms”: [1], “last_atoms”: [27],</dt><dd><p>”types”: [“s”]},</p>
</dd>
</dl>
</div></blockquote>
<p>]</p>
</div></blockquote>
<p>]</p>
</p></li>
<li><p><strong>almo_coupling</strong> (<em>list</em><em> of </em><em>lists</em><em> of </em><em>int 2-tuples</em>) – <dl>
<dt>A list of lists of int 2-tuples used for calculations of diabatization and state coupling calculations</dt><dd><p>relying on the absolutely localized molecular orbitals (ALMO) methodology. Each entry in the main
list represents a single state (two states are included in an ALMO calculation). Within a single
state, each 2-tuple represents the charge and spin multiplicity of a single fragment.</p>
</dd>
<dt>ex: almo=[</dt><dd><blockquote>
<div><dl class="simple">
<dt>[</dt><dd><p>(1, 2),
(0, 1)</p>
</dd>
</dl>
<p>],
[</p>
<blockquote>
<div><p>(0, 1),
(1, 2)</p>
</div></blockquote>
<p>]</p>
</div></blockquote>
<p>]</p>
</dd>
</dl>
</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.almo_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">almo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.almo_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>almo</strong> – list of lists of int 2-tuples.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.cdft_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cdft_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cdft</strong> – list of lists of dicts.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.find_sections">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">find_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.find_sections" title="Permalink to this definition"></a></dt>
<dd><p>Find sections in the string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of sections.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_file" title="Permalink to this definition"></a></dt>
<dd><p>Create QcInput from file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>QcInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_multi_jobs_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">pymatgen.io.qchem.inputs.QCInput</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file" title="Permalink to this definition"></a></dt>
<dd><p>Create list of QcInput from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of QCInput objects</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_str" title="Permalink to this definition"></a></dt>
<dd><p>Read QcInput from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String input.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>QcInput</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.geom_opt_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geom_opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>geom_opt</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str) geom_opt parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.get_string">
<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_string" title="Permalink to this definition"></a></dt>
<dd><p>Return a string representation of an entire input file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.molecule_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em>, </em><em>list</em><em> of </em><em>Molecules</em><em>, or </em><em>"read"</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str) Molecule template.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.multi_job_string">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multi_job_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">pymatgen.io.qchem.inputs.QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>job_list</em>) – List of jobs.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str) String representation of multi job input file.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.nbo_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>nbo</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.opt_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.opt_template" title="Permalink to this definition"></a></dt>
<dd><p>Optimization template.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>opt</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_nonels_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template" title="Permalink to this definition"></a></dt>
<dd><p>Template for the $pcm_nonels section.</p>
<dl>
<dt>Arg</dt><dd><p>pcm_nonels: dict of CMIRS parameters, e.g.
{</p>
<blockquote>
<div><p>“a”: “-0.006736”,
“b”: “0.032698”,
“c”: “-1249.6”,
“d”: “-21.405”,
“gamma”: “3.7”,
“solvrho”: “0.05”,
“delta”: 7,
“gaulag_n”: 40,</p>
</div></blockquote>
<p>}</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template" title="Permalink to this definition"></a></dt>
<dd><p>Pcm run template.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>pcm</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.plots_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plots_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.plots_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>plots</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_almo">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_almo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_almo" title="Permalink to this definition"></a></dt>
<dd><p>Read ALMO coupling parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(list of lists of int 2-tuples) almo_coupling parameters</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_cdft">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_cdft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft" title="Permalink to this definition"></a></dt>
<dd><p>Read cdft parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(list of lists of dicts) cdft parameters</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_geom_opt">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_geom_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt" title="Permalink to this definition"></a></dt>
<dd><p>Read geom_opt parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) geom_opt parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_molecule">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule" title="Permalink to this definition"></a></dt>
<dd><p>Read molecule from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Molecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_nbo">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_nbo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo" title="Permalink to this definition"></a></dt>
<dd><p>Read nbo parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) nbo parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_opt">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_opt" title="Permalink to this definition"></a></dt>
<dd><p>Read opt section from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) Opt section</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm" title="Permalink to this definition"></a></dt>
<dd><p>Read pcm parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) PCM parameters</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm_nonels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels" title="Permalink to this definition"></a></dt>
<dd><p>Read pcm_nonels parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) PCM parameters</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_plots">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_plots" title="Permalink to this definition"></a></dt>
<dd><p>Read plots parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) plots parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_rem">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_rem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_rem" title="Permalink to this definition"></a></dt>
<dd><p>Parse rem from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) rem</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_scan">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_scan" title="Permalink to this definition"></a></dt>
<dd><p>Read scan section from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> – String to be parsed</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dict representing Q-Chem scan section</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_smx">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_smx</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_smx" title="Permalink to this definition"></a></dt>
<dd><p>Read smx parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) SMX parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_solvent">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_solvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent" title="Permalink to this definition"></a></dt>
<dd><p>Read solvent parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(dict) Solvent parameters</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_svp">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_svp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_svp" title="Permalink to this definition"></a></dt>
<dd><p>Read svp parameters from string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_vdw">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_vdw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw" title="Permalink to this definition"></a></dt>
<dd><p>Read van der Waals parameters from string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – String</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str, dict) vdW mode (‘atomic’ or ‘sequential’) and dict of van der Waals radii.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.rem_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rem_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.rem_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>rem</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.scan_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">scan_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.scan_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>scan</strong> (<em>dict</em>) – Dictionary with scan section information.
Ex: {“stre”: [“3 6 1.5 1.9 0.1”], “tors”: [“1 2 3 4 -180 180 15”]}.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>String representing Q-Chem input format for scan section</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.smx_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">smx_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.smx_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>smx</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.solvent_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">solvent_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template" title="Permalink to this definition"></a></dt>
<dd><p>Solvent template.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>solvent</em>) – </p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(str)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.svp_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">svp_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.svp_template" title="Permalink to this definition"></a></dt>
<dd><p>Template for the $svp section.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>svp</strong> – dict of SVP parameters, e.g.</p></li>
<li><p><strong>{"rhoiso"</strong> – “0.001”, “nptleb”: “1202”, “itrngr”: “2”, “irotgr”: “2”}</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>the $svp section. Note that all parameters will be concatenated onto</dt><dd><p>a single line formatted as a FORTRAN namelist. This is necessary
because the isodensity SS(V)PE model in Q-Chem calls a secondary code.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.van_der_waals_template">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">van_der_waals_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>radii</strong> (<em>dict</em>) – Dictionary with custom van der Waals radii, in
Angstroms, keyed by either atomic number or sequential
atom number (see ‘mode’ kwarg).
Ex: {1: 1.20, 12: 1.70}</p></li>
<li><p><strong>mode</strong> – ‘atomic’ or ‘sequential’. In ‘atomic’ mode (default), dict keys
represent the atomic number associated with each radius (e.g., ‘12’ = carbon).
In ‘sequential’ mode, dict keys represent the sequential position of
a single specific atom in the input structure.
<strong>NOTE: keys must be given as strings even though they are numbers!</strong>.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>String representing Q-Chem input format for van_der_waals section</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.write_multi_job_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_multi_job_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">pymatgen.io.qchem.inputs.QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file" title="Permalink to this definition"></a></dt>
<dd><p>Write a multijob file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>(</strong><strong>)</strong> (<em>filename</em>) – List of jobs.</p></li>
<li><p><strong>(</strong><strong>)</strong> – Filename</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.qchem.outputs">
<span id="pymatgen-io-qchem-outputs-module"></span><h2>pymatgen.io.qchem.outputs module<a class="headerlink" href="#module-pymatgen.io.qchem.outputs" title="Permalink to this heading"></a></h2>
<p>Parsers for Qchem output files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Class to parse QChem output files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to parse.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._check_completion_errors">
<span class="sig-name descname"><span class="pre">_check_completion_errors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._check_completion_errors" title="Permalink to this definition"></a></dt>
<dd><p>Parses potential errors that can cause jobs to crash.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._detect_general_warnings">
<span class="sig-name descname"><span class="pre">_detect_general_warnings</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._detect_general_warnings" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._get_grad_format_length">
<span class="sig-name descname"><span class="pre">_get_grad_format_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._get_grad_format_length" title="Permalink to this definition"></a></dt>
<dd><p>Determines the maximum number of gradient entries printed on a line,
which changes for different versions of Q-Chem.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_SCF">
<span class="sig-name descname"><span class="pre">_read_SCF</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_SCF" title="Permalink to this definition"></a></dt>
<dd><p>Parses both old and new SCFs.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_almo_msdft">
<span class="sig-name descname"><span class="pre">_read_almo_msdft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_almo_msdft" title="Permalink to this definition"></a></dt>
<dd><p>Parse output of ALMO(MSDFT) calculations for coupling between diabatic states.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_cdft">
<span class="sig-name descname"><span class="pre">_read_cdft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_cdft" title="Permalink to this definition"></a></dt>
<dd><p>Parses output from charge- or spin-constrained DFT (CDFT) calculations.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_charge_and_multiplicity">
<span class="sig-name descname"><span class="pre">_read_charge_and_multiplicity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_charge_and_multiplicity" title="Permalink to this definition"></a></dt>
<dd><p>Parses charge and multiplicity.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_charges_and_dipoles">
<span class="sig-name descname"><span class="pre">_read_charges_and_dipoles</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_charges_and_dipoles" title="Permalink to this definition"></a></dt>
<dd><p>Parses Mulliken/ESP/RESP charges.
Parses associated dipoles.
Also parses spins given an unrestricted SCF.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_cmirs_information">
<span class="sig-name descname"><span class="pre">_read_cmirs_information</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_cmirs_information" title="Permalink to this definition"></a></dt>
<dd><p>Parses information from CMIRS solvent calculations.</p>
<p>In addition to the 5 energies returned by ISOSVP (and read separately in
_read_isosvp_information), there are 4 additional energies reported, as shown
in the example below</p>
<section id="the-final-ss-v-pe-energies-and-properties">
<h3>The Final SS(V)PE energies and Properties<a class="headerlink" href="#the-final-ss-v-pe-energies-and-properties" title="Permalink to this heading"></a></h3>
<section id="energies">
<h4>Energies<a class="headerlink" href="#energies" title="Permalink to this heading"></a></h4>
<p>The Final Solution-Phase Energy = -40.4751881546
The Solute Internal Energy = -40.4748568841
The Change in Solute Internal Energy = 0.0000089729 ( 0.00563 KCAL/MOL)
The Reaction Field Free Energy = -0.0003312705 ( -0.20788 KCAL/MOL)
The Dispersion Energy = 0.6955550107 ( -2.27836 KCAL/MOL)
The Exchange Energy = 0.2652679507 ( 2.15397 KCAL/MOL)
Min. Negative Field Energy = 0.0005235850 ( 0.00000 KCAL/MOL)
Max. Positive Field Energy = 0.0179866718 ( 0.00000 KCAL/MOL)
The Total Solvation Free Energy = -0.0005205275 ( -0.32664 KCAL/MOL)</p>
</section>
</section>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_coefficient_matrix">
<span class="sig-name descname"><span class="pre">_read_coefficient_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_coefficient_matrix" title="Permalink to this definition"></a></dt>
<dd><p>Parses the coefficient matrix from the output file. Done is much
the same was as the Fock matrix.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_eigenvalues">
<span class="sig-name descname"><span class="pre">_read_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_eigenvalues" title="Permalink to this definition"></a></dt>
<dd><p>Parse the orbital energies from the output file. An array of the
dimensions of the number of orbitals used in the calculation is stored.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_fock_matrix">
<span class="sig-name descname"><span class="pre">_read_fock_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_fock_matrix" title="Permalink to this definition"></a></dt>
<dd><p>Parses the Fock matrix. The matrix is read in whole
from the output file and then transformed into the right dimensions.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_force_data">
<span class="sig-name descname"><span class="pre">_read_force_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_force_data" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_frequency_data">
<span class="sig-name descname"><span class="pre">_read_frequency_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_frequency_data" title="Permalink to this definition"></a></dt>
<dd><p>Parses cpscf_nseg, frequencies, enthalpy, entropy, and mode vectors.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_geometries">
<span class="sig-name descname"><span class="pre">_read_geometries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_geometries" title="Permalink to this definition"></a></dt>
<dd><p>Parses all geometries from an optimization trajectory.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_gradients">
<span class="sig-name descname"><span class="pre">_read_gradients</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_gradients" title="Permalink to this definition"></a></dt>
<dd><p>Parses all gradients obtained during an optimization trajectory.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_isosvp_information">
<span class="sig-name descname"><span class="pre">_read_isosvp_information</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_isosvp_information" title="Permalink to this definition"></a></dt>
<dd><p>Parses information from ISOSVP solvent calculations.</p>
<p>There are 5 energies output, as in the example below</p>
<section id="id1">
<h3>The Final SS(V)PE energies and Properties<a class="headerlink" href="#id1" title="Permalink to this heading"></a></h3>
<section id="id2">
<h4>Energies<a class="headerlink" href="#id2" title="Permalink to this heading"></a></h4>
<p>The Final Solution-Phase Energy = -40.4850599390
The Solute Internal Energy = -40.4846329759
The Change in Solute Internal Energy = 0.0000121970 ( 0.00765 KCAL/MOL)
The Reaction Field Free Energy = -0.0004269631 ( -0.26792 KCAL/MOL)
The Total Solvation Free Energy = -0.0004147661 ( -0.26027 KCAL/MOL)</p>
<p>In addition, we need to parse the DIELST fortran variable to get the dielectric
constant used.</p>
</section>
</section>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput._read_nbo_data">
<span class="sig-name descname"><span class="pre">_read_nbo_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/qchem/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput._read_nbo_data" title="Permalink to this definition"></a></dt>
<dd><p>Parses NBO output.</p>