See cclib/cclib@136e7e1 from refs/heads/master

Author: cclib

_sources/methods.rst.txt

@@ -450,6 +450,26 @@ After the calculate() method is called, the following attributes are available:
 
 .. index::
     single: methods; Accessing additional methods through bridge
+
+
+Nuclear Properties
+------------------
+
+This method calculates various properties of nuclei based on the parsed data.
+
+Calculate the nuclear repulsion energy using the snippet below:
+
+.. code-block:: python
+    import cclib
+    from cclib.method import Nuclear
+
+    parser = cclib.io.ccopen("test.log")
+    data = parser.parse()
+    nuclear = Nuclear(data)
+
+    nre = nuclear.repulsion_energy()
+    print(nre)
+
     
 Accessing additional methods through bridge
 -------------------------------------------

contents.html

@@ -170,6 +170,7 @@
 <li class="toctree-l2"><a class="reference internal" href="methods.html#bader-s-qtaim">Bader’s QTAIM</a></li>
 <li class="toctree-l2"><a class="reference internal" href="methods.html#ddec6">DDEC6</a></li>
 <li class="toctree-l2"><a class="reference internal" href="methods.html#hirshfeld-population-analysis">Hirshfeld Population Analysis</a></li>
+<li class="toctree-l2"><a class="reference internal" href="methods.html#nuclear-properties">Nuclear Properties</a></li>
 <li class="toctree-l2"><a class="reference internal" href="methods.html#accessing-additional-methods-through-bridge">Accessing additional methods through bridge</a></li>
 </ul>
 </li>

methods.html

@@ -79,6 +79,7 @@
 <li class="toctree-l2"><a class="reference internal" href="#bader-s-qtaim">Bader’s QTAIM</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#ddec6">DDEC6</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#hirshfeld-population-analysis">Hirshfeld Population Analysis</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#nuclear-properties">Nuclear Properties</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#accessing-additional-methods-through-bridge">Accessing additional methods through bridge</a></li>
 </ul>
 </li>
@@ -472,8 +473,13 @@ <h3>Notes<a class="headerlink" href="#notes" title="Permalink to this heading">
 <li><p><code class="docutils literal notranslate"><span class="pre">fragcharges</span></code>: a vector with the number of (partial) electrons in each atom, so that <code class="docutils literal notranslate"><span class="pre">fragcharges[2]</span></code> gives the number of electrons in the 3rd atom.</p></li>
 </ul>
 </section>
+<section id="nuclear-properties">
+<span id="index-8"></span><h2>Nuclear Properties<a class="headerlink" href="#nuclear-properties" title="Permalink to this heading"></a></h2>
+<p>This method calculates various properties of nuclei based on the parsed data.</p>
+<p>Calculate the nuclear repulsion energy using the snippet below:</p>
+</section>
 <section id="accessing-additional-methods-through-bridge">
-<span id="index-8"></span><h2>Accessing additional methods through bridge<a class="headerlink" href="#accessing-additional-methods-through-bridge" title="Permalink to this heading"></a></h2>
+<h2>Accessing additional methods through bridge<a class="headerlink" href="#accessing-additional-methods-through-bridge" title="Permalink to this heading"></a></h2>
 <p>Some other population analyses methods including Hirshfeld partial charges and Iterative Stockholder charges can be calculated using bridge functions implemented in cclib. For more information, refer to <a class="reference external" href="bridge.html">bridge</a> section of the documentation.</p>
 <p class="rubric">Footnotes</p>
 <aside class="footnote-list brackets">