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<!DOCTYPE html>
<html class="writer-html5" lang="en" >
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Index — cclib 1.7.1 documentation</title>
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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<a href="contents.html" class="icon icon-home"> cclib
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1.7
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<ul>
<li class="toctree-l1"><a class="reference internal" href="index.html">Overview</a></li>
<li class="toctree-l1"><a class="reference internal" href="how_to_install.html">How to install</a></li>
<li class="toctree-l1"><a class="reference internal" href="how_to_parse.html">How to parse and write</a></li>
<li class="toctree-l1"><a class="reference internal" href="data.html">Parsed data (version 1.7.1)</a></li>
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<li class="toctree-l1"><a class="reference internal" href="methods.html">Calculation methods</a></li>
<li class="toctree-l1"><a class="reference internal" href="bridge.html">Bridges to other packages</a></li>
<li class="toctree-l1"><a class="reference internal" href="development.html">Development</a></li>
<li class="toctree-l1"><a class="reference internal" href="data_dev.html">Development parsed data</a></li>
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<h1 id="index">Index</h1>
<div class="genindex-jumpbox">
<a href="#B"><strong>B</strong></a>
| <a href="#D"><strong>D</strong></a>
| <a href="#E"><strong>E</strong></a>
| <a href="#G"><strong>G</strong></a>
| <a href="#M"><strong>M</strong></a>
| <a href="#P"><strong>P</strong></a>
| <a href="#T"><strong>T</strong></a>
</div>
<h2 id="B">B</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
basis sets
<ul>
<li><a href="data_notes.html#index-3">gbasis (attribute)</a>
</li>
<li><a href="data_notes.html#index-12">nbasis (attribute)</a>
</li>
<li><a href="data_notes.html#index-13">nmo (attribute)</a>
</li>
</ul></li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
bridge
<ul>
<li><a href="bridge.html#index-1">horton</a>
</li>
<li><a href="bridge.html#index-0">module</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="D">D</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
data_notes
<ul>
<li><a href="data_notes.html#index-0">module</a>
</li>
</ul></li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
development
<ul>
<li><a href="changelog.html#index-0">changelog</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="E">E</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
energy
<ul>
<li><a href="data_notes.html#index-2">ccenergies (attribute)</a>
</li>
<li><a href="data_notes.html#index-11">mpenergies (attribute)</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="G">G</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
geometry optimisation
<ul>
<li><a href="data_notes.html#index-4">geotargets (attribute)</a>
</li>
</ul></li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
geomtry optimisation
<ul>
<li><a href="data_notes.html#index-5">geovalues (attribute)</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="M">M</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
methods
<ul>
<li><a href="methods.html#index-8">Accessing additional methods through bridge</a>
</li>
<li><a href="methods.html#index-5">Bader's QTAIM</a>
</li>
<li><a href="methods.html#index-4">Bickelhaupt Population Analysis</a>
</li>
<li><a href="methods.html#index-1">C squared population analysis (CSPA)</a>
</li>
<li><a href="methods.html#index-6">DDEC6</a>
</li>
<li><a href="methods.html#index-7">Hirshfeld Population Analysis</a>
</li>
<li><a href="methods.html#index-3">Löwdin Population Analysis</a>
</li>
<li><a href="methods.html#index-0">module</a>
</li>
<li><a href="methods.html#index-2">Mulliken population analysis (MPA)</a>
</li>
</ul></li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
module
<ul>
<li><a href="bridge.html#index-0">bridge</a>
</li>
<li><a href="data_notes.html#index-0">data_notes</a>
</li>
<li><a href="methods.html#index-0">methods</a>
</li>
</ul></li>
<li>
molecular orbitals
<ul>
<li><a href="data_notes.html#index-6">homos (attribute)</a>
</li>
<li><a href="data_notes.html#index-7">mocoeffs (attribute)</a>
</li>
<li><a href="data_notes.html#index-8">moenergies (attribute)</a>
</li>
<li><a href="data_notes.html#index-10">mosyms (attribute)</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="P">P</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
properties
<ul>
<li><a href="data_notes.html#index-1">atomcharges (attribute)</a>
</li>
<li><a href="data_notes.html#index-9">moments (attribute)</a>
</li>
</ul></li>
</ul></td>
</tr></table>
<h2 id="T">T</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li>
testing
<ul>
<li><a href="development.html#index-2">regressions</a>
</li>
<li><a href="development.html#index-0">unit tests</a>, <a href="development.html#index-1">[1]</a>
</li>
</ul></li>
</ul></td>
</tr></table>
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