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<div class="section" id="relativistic-multireference-second-order-perturbation-theory-relcaspt2">
<span id="relcaspt2"></span><h1>Relativistic multireference second-order perturbation theory (RelCASPT2)<a class="headerlink" href="#relativistic-multireference-second-order-perturbation-theory-relcaspt2" 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>The relativistic version of the fully internally contracted CASPT2. As in its non-relativistic analogue, single-state calculations,
multi-state calculations, and its extended variant are available. Of course, this is implemented with the automatic code generator SMITH3.</p>
<p>Title: <code class="docutils literal notranslate"><span class="pre">relsmith</span></code></p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="section" id="casscf-keywords">
<h3>CASSCF keywords<a class="headerlink" href="#casscf-keywords" title="Permalink to this headline">¶</a></h3>
<p>See <a class="reference internal" href="../multi/zcasscf.html#zcasscf"><span class="std std-ref">Relativistic complete active space self-consistent field (RelCASSCF)</span></a>.</p>
</div>
<div class="section" id="smith-keywords">
<h3>SMITH keywords<a class="headerlink" href="#smith-keywords" title="Permalink to this headline">¶</a></h3>
<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">method</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do multistate CASPT2.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">caspt2</span></code>: Standard CASPT2.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">casa</span></code> : Use Dyall’s Hamiltonian</div>
</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ms</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do multistate CASPT2.</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">xms</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do extended multistate CASPT2.</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">sssr</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Use SS-SR contraction scheme.</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">shift</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Vertical shift.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 0.0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Convergence threshold.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> For single point energy calculation, 1.0e-6. Tight convergence for gradient calculation, 1.0e-8.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh_overlap</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Overlap cutoff threshold for internally contracted basis.</div>
<div class="line"><strong>Datatype:</strong> Double precision</div>
<div class="line"><strong>Default:</strong> 1.0e-9</div>
</div>
</div>
<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>: Freeze core orbitals.</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> Number of frozen core orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> If <code class="docutils literal notranslate"><span class="pre">frozen</span></code> is true, subvalence orbitals are frozen. If false, zero.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nfrozenvirt</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of frozen virtual orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">block_diag_fock</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Using a block-diagonal zeroth-order Hamiltonian</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of iterations in CASPT2 calculations.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 50</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxtile</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of orbitals in a single data tile used in CASPT2.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">davidson_subspace</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of vectors retained in the limited-memory Davidson algorithm.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
<div class="line"><strong>Recommendation:</strong> Reduce if an insufficient amount of memory is available (do not reduce to a value lower than 3).</div>
</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="section" id="sample-input">
<h3>Sample input<a class="headerlink" href="#sample-input" title="Permalink to this headline">¶</a></h3>
<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">0.000</span><span class="p">,</span> <span class="mf">0.000</span><span class="p">,</span> <span class="mf">1.210</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">0.000</span><span class="p">,</span> <span class="mf">0.000</span><span class="p">,</span> <span class="mf">0.000</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">"hf"</span><span class="p">,</span>
<span class="s2">"charge"</span> <span class="o">:</span> <span class="s2">"+2"</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"dhf"</span><span class="p">,</span>
<span class="s2">"charge"</span> <span class="o">:</span> <span class="s2">"+2"</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"zcasscf"</span><span class="p">,</span>
<span class="s2">"algorithm"</span> <span class="o">:</span> <span class="s2">"second"</span><span class="p">,</span>
<span class="s2">"charge"</span> <span class="o">:</span> <span class="s2">"0"</span><span class="p">,</span>
<span class="s2">"state"</span> <span class="o">:</span> <span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">1</span><span class="p">],</span>
<span class="s2">"thresh"</span> <span class="o">:</span> <span class="mf">1.0e-7</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">7</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="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"relsmith"</span><span class="p">,</span>
<span class="s2">"method"</span> <span class="o">:</span> <span class="s2">"caspt2"</span><span class="p">,</span>
<span class="s2">"sssr"</span> <span class="o">:</span> <span class="s2">"false"</span><span class="p">,</span>
<span class="s2">"ncore"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span>
<span class="s2">"ms"</span> <span class="o">:</span> <span class="s2">"true"</span><span class="p">,</span>
<span class="s2">"xms"</span> <span class="o">:</span> <span class="s2">"true"</span><span class="p">,</span>
<span class="s2">"shift"</span> <span class="o">:</span> <span class="s2">"0.0"</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><span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">0.4311850266</span>
<span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">0.4310720127</span>
<span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">2</span> <span class="o">-</span><span class="mf">0.4310720127</span>
<span class="o">----</span> <span class="nx">iteration</span> <span class="o">----</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">0.40810539</span> <span class="mf">0.00207948</span> <span class="mf">1.70</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.40848834</span> <span class="mf">0.00016074</span> <span class="mf">1.74</span>
<span class="mi">2</span> <span class="o">-</span><span class="mf">0.40849019</span> <span class="mf">0.00000849</span> <span class="mf">1.71</span>
<span class="mi">3</span> <span class="o">-</span><span class="mf">0.40849020</span> <span class="mf">0.00000034</span> <span class="mf">1.70</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">0.40811484</span> <span class="mf">0.00207947</span> <span class="mf">1.71</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.40849779</span> <span class="mf">0.00016074</span> <span class="mf">1.68</span>
<span class="mi">2</span> <span class="o">-</span><span class="mf">0.40849965</span> <span class="mf">0.00000849</span> <span class="mf">1.69</span>
<span class="mi">3</span> <span class="o">-</span><span class="mf">0.40849965</span> <span class="mf">0.00000034</span> <span class="mf">1.75</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">0.40811484</span> <span class="mf">0.00207947</span> <span class="mf">1.73</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.40849779</span> <span class="mf">0.00016074</span> <span class="mf">1.69</span>
<span class="mi">2</span> <span class="o">-</span><span class="mf">0.40849965</span> <span class="mf">0.00000849</span> <span class="mf">1.69</span>
<span class="mi">3</span> <span class="o">-</span><span class="mf">0.40849965</span> <span class="mf">0.00000034</span> <span class="mf">1.71</span>
<span class="o">-------------------</span>
<span class="o">*</span> <span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.9873960122</span>
<span class="o">*</span> <span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">149.9873936904</span>
<span class="o">*</span> <span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">2</span> <span class="o">-</span><span class="mf">149.9873936904</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">RelCASPT2</span> <span class="nx">Heff</span>
<span class="p">(</span><span class="o">-</span><span class="mf">149.9873960122</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)</span>
<span class="p">(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="o">-</span><span class="mf">149.9873936904</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)</span>
<span class="p">(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="o">-</span><span class="mf">149.9873936904</span><span class="p">,</span><span class="o">-</span><span class="mf">0.0000000000</span><span class="p">)</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">RelCASPT2</span> <span class="nx">rotation</span> <span class="nx">matrix</span>
<span class="p">(</span><span class="mf">1.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)</span>
<span class="p">(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="o">-</span><span class="mf">0.7112091498</span><span class="p">,</span><span class="mf">0.4043385965</span><span class="p">)(</span><span class="mf">0.0936202837</span><span class="p">,</span><span class="o">-</span><span class="mf">0.5673861886</span><span class="p">)</span>
<span class="p">(</span><span class="mf">0.0000000000</span><span class="p">,</span><span class="mf">0.0000000000</span><span class="p">)(</span><span class="o">-</span><span class="mf">0.4948015439</span><span class="p">,</span><span class="o">-</span><span class="mf">0.2930243620</span><span class="p">)(</span><span class="o">-</span><span class="mf">0.7669166768</span><span class="p">,</span><span class="mf">0.2848630658</span><span class="p">)</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">149.9873960122</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">149.9873936904</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">RelCASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">2</span> <span class="o">-</span><span class="mf">149.9873936904</span>
</pre></div>
</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="35%" />
<col width="65%" />
</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>SMITH3</td>
<td>M. K. MacLeod and T. Shiozaki, J. Chem. Phys. <strong>142</strong>, 010507 (2015).</td>
</tr>
<tr class="row-odd"><td>Relativistic CASPT2</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="33%" />
<col width="67%" />
</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>CASPT2</td>
<td>K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. <strong>96</strong>, 1218 (1992).</td>
</tr>
<tr class="row-odd"><td>MS-CASPT2</td>
<td>J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano-Andres, Chem. Phys. Lett. <strong>288</strong>, 299 (1998).</td>
</tr>
<tr class="row-even"><td>XMCQDPT2</td>
<td>A. A. Granovsky, J. Chem. Phys. <strong>134</strong>, 214113 (2011).</td>
</tr>
<tr class="row-odd"><td>XMS-CASPT2</td>
<td>T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, J. Chem. Phys. <strong>135</strong>, 081106 (2011).</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</div>
</div>
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