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<body>
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<div id="org-div-home-and-up">
<a accesskey="h" href=""> UP </a>
|
<a accesskey="H" href="index.html"> HOME </a>
</div><div id="content">
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<h1 class="title">Molecular orbitals</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
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<li><a href="#org1294b69">1. Frozen core</a>
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<ul>
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<li><a href="#org6b6a0df">1.1. Type</a></li>
<li><a href="#orgd41d207">1.2. Creation</a></li>
<li><a href="#org9bc8cb6">1.3. Access</a></li>
<li><a href="#orga5ea7e6">1.4. Printers</a></li>
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</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
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<pre class="src src-ocaml" id="org7099c5c"><span class="org-string">"Molecular orbitals"</span>
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</pre>
</div>
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<div id="outline-container-org1294b69" class="outline-2">
<h2 id="org1294b69"><span class="section-number-2">1</span> Frozen core</h2>
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<div class="outline-text-2" id="text-1">
<p>
Defines how the core electrons are frozen, for each atom.
</p>
</div>
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<div id="outline-container-org6b6a0df" class="outline-3">
<h3 id="org6b6a0df"><span class="section-number-3">1.1</span> Type</h3>
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<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
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<pre class="src src-ocaml" id="orgea93a5d"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
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<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">All_electron</span>
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
<span class="org-tuareg-font-lock-operator">|</span> Large
</pre>
</div>
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
</pre>
</div>
</div>
</div>
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<div id="outline-container-orgd41d207" class="outline-3">
<h3 id="orgd41d207"><span class="section-number-3">1.2</span> Creation</h3>
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<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> kind <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Particles.Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_int_list</span> <span class="org-tuareg-font-lock-operator">:</span> int list <span class="org-tuareg-font-lock-operator">-&gt;</span> t
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_int_array</span> <span class="org-tuareg-font-lock-operator">:</span> int array <span class="org-tuareg-font-lock-operator">-&gt;</span> t
</pre>
</div>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>make</code></td>
<td class="org-left">Creates a <code>Frozen_core.t</code> with the same kind for all atoms</td>
</tr>
<tr>
<td class="org-left"><code>of_int_array</code></td>
<td class="org-left">Creates a <code>Frozen_core.t</code> giving the number of frozen electrons per atom</td>
</tr>
<tr>
<td class="org-left"><code>of_int_list</code></td>
<td class="org-left">Creates a <code>Frozen_core.t</code> giving the number of frozen electrons per atom</td>
</tr>
</tbody>
</table>
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<pre class="example" id="org033fa67">
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let f = Frozen_core.(make Small nuclei) ;;
val f : Frozen_core.t = [|0; 2; 2; 0|]
let f = Frozen_core.(of_int_list [0; 2; 2; 0])
val f : Frozen_core.t = [|0; 2; 2; 0|]
</pre>
</div>
</div>
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<div id="outline-container-org9bc8cb6" class="outline-3">
<h3 id="org9bc8cb6"><span class="section-number-3">1.3</span> Access</h3>
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<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">num_elec</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> int
<span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">num_mos</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> int
</pre>
</div>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>num_elec</code></td>
<td class="org-left">Number of frozen electrons</td>
</tr>
<tr>
<td class="org-left"><code>num_mos</code></td>
<td class="org-left">Number of frozen molecular orbitals</td>
</tr>
</tbody>
</table>
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<pre class="example" id="org5c22144">
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Frozen_core.num_elec f ;;
- : int = 4
Frozen_core.num_mos f ;;
- : int = 2
</pre>
</div>
</div>
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<div id="outline-container-orga5ea7e6" class="outline-3">
<h3 id="orga5ea7e6"><span class="section-number-3">1.4</span> Printers</h3>
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<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
Add Gaussian.Atomic_shell_pair
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<p class="date">Created: 2021-01-20 Wed 23:52</p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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