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<div class="section" id="n-electron-valence-state-perturbation-theory-nevpt2">
<span id="nevpt2"></span><h1>N-electron valence state perturbation theory (NEVPT2)<a class="headerlink" href="#n-electron-valence-state-perturbation-theory-nevpt2" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>Calculations using the strongly contracted state-specific n-electron valence state perturbation theory (NEVPT2)
are done using the keyword <code class="docutils literal notranslate"><span class="pre">"title"</span> <span class="pre">:</span> <span class="pre">"nevpt2"</span></code>.</p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<p>The default values are recommended unless mentioned otherwise.</p>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">frozen</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> to have frozen orbitals or not</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> true.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ncore</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: manually specify number of frozen orbitals, used when ‘frozen’ is turned on with <code class="docutils literal notranslate"><span class="pre">"frozen"</span> <span class="pre">:</span> <span class="pre">"true"</span></code>.</div>
<div class="line"><strong>Datatype</strong>: int</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">aux_basis</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: specify an auxiliary basis set for MP2</div>
<div class="line"><strong>Datatype</strong>: string</div>
<div class="line"><strong>Default</strong>: use the same density fitting basis as in <a class="reference internal" href="../molecule/molecule.html#molecule"><span class="std std-ref">Required keywords</span></a></div>
<div class="line"><strong>Recommendation</strong>: use MP2-fit auxiliary basis (auxiliary basis ends with ‘ri’)</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">istate</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: specific state used in the evaluation of the dynamical correlation</div>
<div class="line"><strong>Datatype</strong>: int</div>
<div class="line"><strong>Default</strong>: 0 (ground state)</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"molecule"</span><span class="p">,</span>
<span class="s2">"basis"</span> <span class="o">:</span> <span class="s2">"svp"</span><span class="p">,</span>
<span class="s2">"df_basis"</span> <span class="o">:</span> <span class="s2">"svp-jkfit"</span><span class="p">,</span>
<span class="s2">"angstrom"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"geometry"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"O"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.00000000000</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.000000000000</span><span class="p">]},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">1.45860189536</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.504283963824</span><span class="p">]},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.75860194558</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.504283963824</span><span class="p">]}</span>
<span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"nevpt2"</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">4</span><span class="p">,</span>
<span class="s2">"frozen"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">1.0e-8</span><span class="p">,</span>
<span class="s2">"thresh_scf"</span> <span class="o">:</span> <span class="mf">1.0e-8</span><span class="p">,</span>
<span class="s2">"thresh_fci"</span> <span class="o">:</span> <span class="mf">1.0e-10</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
<p>from which one obtains</p>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span>=== DF-NEVPT2 calculation ===
- RDMs, hole RDMs, others 0.00
- Fock computation 0.01
* 3-index integral transformation done
- K matrices 0.00
- A, B, C, and D matrices 0.00
* ncache = 20
* assembly done
NEVPT2 correlation energy: -0.1703158878 0.02
(+0) -0.0977514346
(+0)' -0.0257993320
(+1) -0.0086109214
(+1)' -0.0000000000
(+2) -0.0007336183
(-1) -0.0341475759
(-1)' 0.0000000000
(-2) -0.0032730057
NEVPT2 total energy: -76.0205249507
</pre></div>
</div>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<div class="section" id="bagel-references">
<h3>BAGEL references<a class="headerlink" href="#bagel-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="40%" />
<col width="60%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>Relativistic implementation of NEVPT2 in
BAGEL</td>
<td>T. Shiozaki and W. Mizukami, J. Chem. Theory Comput. <strong>11</strong>, 4733
(2015).</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="general-references">
<h3>General references<a class="headerlink" href="#general-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="40%" />
<col width="60%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>Original reference for NEVPT2</td>
<td>C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P.
Malrieu, J. Chem. Phys. <strong>114</strong>, 10252 (2001).</td>
</tr>
<tr class="row-odd"><td>Spin-free formulation</td>
<td>C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. <strong>117</strong>,
9138 (2002).</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
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