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<div class="section" id="printing-orbital-densities-to-cube-files">
<span id="moprint"></span><h1>Printing orbital densities to cube files<a class="headerlink" href="#printing-orbital-densities-to-cube-files" 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>This module prints molecular orbital densities in the Gaussian Cube format.
It can be used to view the shape and extent of relativistic or gauge-including molecular orbitals, which cannot
be viewed in Molden due to the use of complex basis functions or the four-component framework.</p>
<p>A separate .cub file is generated for each printed orbital, plus one for the total electron density.
The axis vectors are simply the Cartesian <em>x</em>, <em>y</em>, and <em>z</em> axes.</p>
<p>In addition, one can print the relaxed electron density in MP2, SA-CASSCF, and CASPT2 force calculations as well.
See <a class="reference internal" href="../grad/force.html#force"><span class="std std-ref">nuclear gradient and derivative coupling</span></a> and the example below.</p>
<p>Command: <code class="docutils literal notranslate"><span class="pre">moprint</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="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">paired</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Determined whether we plot spatial MOs (true) or spin MOs.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> True, unless we are printing 4-component orbitals generated with an external magnetic field.</div>
<div class="line"><strong>Recommendation:</strong> Use the default.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">orbitals</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Indices of the molecular orbitals to be printed.</div>
<div class="line"><strong>Datatype:</strong> Vector of integers</div>
<div class="line"><strong>Default:</strong> Prints the active orbitals from CASSCF, and the frontier orbitals from Hartree–Fock</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">start_pos</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Coordinates for one corner of the box within which densities are printed.</div>
<div class="line"><strong>Datatype:</strong> Array of 3 doubles</div>
<div class="line"><strong>Default:</strong> A position is chosen so that all atoms (except the dummy atoms) are at least <span class="math notranslate nohighlight">\(4 a_0\)</span> from the edges of the box.</div>
<div class="line"><strong>Recommendation:</strong> Use the default.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">inc_size</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Distances between adjacent gridpoints in each of the three dimensions.</div>
<div class="line"><strong>Datatype:</strong> Array of 3 doubles</div>
<div class="line"><strong>Default:</strong> <span class="math notranslate nohighlight">\(0.25 a_0\)</span> in each direction.</div>
<div class="line"><strong>Recommendation:</strong> Use the default.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">angstrom</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Unit of the “inc_size” parameter</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> False (meaning Bohr; set to true for angstrom)</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">mo_filename</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Name of the MO cube file</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Default:</strong> “mo”</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">density_filename</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Name of the density cube file</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Default:</strong> “density”</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-print-mo">
<h3>Sample input: Print MO<a class="headerlink" href="#sample-input-print-mo" title="Permalink to this headline">¶</a></h3>
<p>Write molecular orbitals:</p>
<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="nx">energy</span> <span class="nx">calculation</span><span class="p">....</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"moprint"</span><span class="p">,</span>
<span class="s2">"inc_size"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.20</span><span class="p">,</span> <span class="mf">0.20</span><span class="p">,</span> <span class="mf">0.20</span> <span class="p">],</span>
<span class="s2">"orbitals"</span> <span class="o">:</span> <span class="p">[</span> <span class="mi">14</span><span class="p">,</span> <span class="mi">15</span><span class="p">,</span> <span class="mi">16</span><span class="p">,</span> <span class="mi">17</span><span class="p">,</span> <span class="mi">18</span><span class="p">,</span> <span class="mi">19</span><span class="p">,</span> <span class="mi">20</span><span class="p">,</span> <span class="mi">21</span><span class="p">,</span> <span class="mi">22</span> <span class="p">]</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
</div>
<div class="section" id="sample-input-print-relaxed-density">
<h3>Sample input: Print relaxed density<a class="headerlink" href="#sample-input-print-relaxed-density" title="Permalink to this headline">¶</a></h3>
<p>Write relaxed density to the file <code class="docutils literal notranslate"><span class="pre">density_0.cub</span></code> from the XMS-CASPT2 force calculation:</p>
<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">"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">"Li"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">6.000000</span><span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"F"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">,</span> <span class="mf">0.000000</span><span class="p">]</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">"force"</span><span class="p">,</span>
<span class="s2">"target"</span> <span class="o">:</span> <span class="mi">0</span><span class="p">,</span>
<span class="s2">"density_print"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"moprint"</span> <span class="o">:</span> <span class="p">{</span>
<span class="s2">"density_filename"</span> <span class="o">:</span> <span class="s2">"density_0"</span><span class="p">,</span>
<span class="s2">"inc_size"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">0.20</span><span class="p">,</span> <span class="mf">0.20</span><span class="p">,</span> <span class="mf">0.20</span> <span class="p">]</span>
<span class="p">},</span>
<span class="s2">"method"</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">"caspt2"</span><span class="p">,</span>
<span class="s2">"smith"</span> <span class="o">:</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">"shift"</span> <span class="o">:</span> <span class="mf">0.2</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">"nstate"</span> <span class="o">:</span> <span class="mi">4</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">4</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">3</span>
<span class="p">}</span> <span class="p">]</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
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