/usr/share/doc/psi4/html/diatomic.html is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 | <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title>Spectroscopic Constants for Diatomics — Psi4 [] Docs</title>
<link rel="stylesheet" href="_static/psi4.css" type="text/css" />
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
<link rel="stylesheet" href="./" type="text/css" />
<script type="text/javascript">
var DOCUMENTATION_OPTIONS = {
URL_ROOT: './',
VERSION: '',
COLLAPSE_INDEX: false,
FILE_SUFFIX: '.html',
HAS_SOURCE: true
};
</script>
<script type="text/javascript" src="_static/jquery.js"></script>
<script type="text/javascript" src="_static/underscore.js"></script>
<script type="text/javascript" src="_static/doctools.js"></script>
<script type="text/javascript" src="_static/jquery.cookie.js"></script>
<script type="text/javascript" src="_static/toggle_sections.js"></script>
<script type="text/javascript" src="_static/toggle_sidebar.js"></script>
<script type="text/javascript" src="_static/toggle_codeprompt.js"></script>
<link rel="shortcut icon" href="_static/favicon-psi4.ico"/>
<link rel="top" title="Psi4 [] Docs" href="index.html" />
<link rel="up" title="Psithon Functions: Invoking a Calculation" href="psithonfunc.html" />
<link rel="next" title="Function Intercalls" href="intercalls.html" />
<link rel="prev" title="<no title>" href="cbs_eqn.html" />
</head>
<body role="document">
<div class="relbar-top">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
accesskey="I">index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="contents.html" title="Table Of Contents"
accesskey="C">toc</a> </li>
<li class="right" >
<a href="intercalls.html" title="Function Intercalls"
accesskey="N">next</a> </li>
<li class="right" >
<a href="cbs_eqn.html" title="<no title>"
accesskey="P">previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithonfunc.html" accesskey="U">Psithon Functions: Invoking a Calculation</a> »</li>
</ul>
</div>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<a class="reference internal image-reference" href="_images/psi4banner.png"><img alt="Psi4 Project Logo" src="_images/psi4banner.png" style="width: 100%;" /></a>
<div class="section" id="spectroscopic-constants-for-diatomics">
<span id="sec-anharmonicity"></span><span id="index-0"></span><h1>Spectroscopic Constants for Diatomics<a class="headerlink" href="#spectroscopic-constants-for-diatomics" title="Permalink to this headline">¶</a></h1>
<p><em>Code author: Andrew C. Simmonett</em></p>
<dl class="function">
<dt id="diatomic.anharmonicity">
<code class="descname">anharmonicity</code><span class="sig-paren">(</span><em>rvals</em>, <em>energies</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/diatomic.html#anharmonicity"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#diatomic.anharmonicity" title="Permalink to this definition">¶</a></dt>
<dd><p>Generates spectroscopic constants for a diatomic molecules.
Fits a diatomic potential energy curve using either a 5 or 9 point Legendre fit, locates the minimum
energy point, and then applies second order vibrational perturbation theory to obtain spectroscopic
constants. The r values provided must bracket the minimum energy point, or an error will result.</p>
<p>A dictionary with the following keys, which correspond to spectroscopic constants, is returned:</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
<li><strong>rvals</strong> (<em>list</em>) – The bond lengths (in Angstrom) for which energies are
provided of length either 5 or 9 but must be the same length as
the energies array</li>
<li><strong>energies</strong> (<em>list</em>) – The energies (Eh) computed at the bond lengths in the rvals list</li>
</ul>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">(<em>dict</em>) Keys: “re”, “r0”, “we”, “wexe”, “nu”, “ZPVE(harmonic)”, “ZPVE(anharmonic)”, “Be”, “B0”, “ae”, “De”
corresponding to the spectroscopic constants in cm-1</p>
</td>
</tr>
</tbody>
</table>
</dd></dl>
<style type="text/css"><!--
.green {color: red;}
.sc {font-variant: small-caps;}
--></style></div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<h4>Previous topic</h4>
<p class="topless"><a href="cbs_eqn.html"
title="previous chapter"><no title></a></p>
<h4>Next topic</h4>
<p class="topless"><a href="intercalls.html"
title="next chapter">Function Intercalls</a></p>
<div role="note" aria-label="source link">
<h3>This Page</h3>
<ul class="this-page-menu">
<li><a href="_sources/diatomic.txt"
rel="nofollow">Show Source</a></li>
</ul>
</div>
<div id="searchbox" style="display: none" role="search">
<h3>Quick search</h3>
<form class="search" action="search.html" method="get">
<input type="text" name="q" />
<input type="submit" value="Go" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
<p class="searchtip" style="font-size: 90%">
Enter search terms or a module, class or function name.
</p>
</div>
<script type="text/javascript">$('#searchbox').show(0);</script>
</div>
</div>
<div class="clearer"></div>
</div>
<div class="relbar-bottom">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
>index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="contents.html" title="Table Of Contents"
>toc</a> </li>
<li class="right" >
<a href="intercalls.html" title="Function Intercalls"
>next</a> </li>
<li class="right" >
<a href="cbs_eqn.html" title="<no title>"
>previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithonfunc.html" >Psithon Functions: Invoking a Calculation</a> »</li>
</ul>
</div>
</div>
<div class="footer" role="contentinfo">
© Copyright 2015, The Psi4 Project.
Last updated on Tuesday, 12 January 2016 03:10PM.
Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.3.3.
</div>
<!-- cloud_sptheme 1.3 -->
</body>
</html>
|