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
|
<!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="X-UA-Compatible" content="IE=Edge" />
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title>Perturbation theory — BAGEL Manual</title>
<link rel="stylesheet" href="../_static/override.css" type="text/css" />
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></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="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
<link rel="search" title="Search" href="../search.html" />
<link rel="next" title="Møller–Plesset perturbation theory (MP2)" href="mp2.html" />
<link rel="prev" title="Relativistic complete active space self-consistent field (RelCASSCF)" href="../multi/zcasscf.html" />
</head><body>
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="mp2.html" title="Møller–Plesset perturbation theory (MP2)"
accesskey="N">next</a></li>
<li class="right" >
<a href="../multi/zcasscf.html" title="Relativistic complete active space self-consistent field (RelCASSCF)"
accesskey="P">previous</a> |</li>
<li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> »</li>
<li class="nav-item nav-item-1"><a href="../user-manual.html" accesskey="U"><strong>BAGEL user manual</strong></a> »</li>
</ul>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<div class="section" id="perturbation-theory">
<span id="pt2"></span><h1>Perturbation theory<a class="headerlink" href="#perturbation-theory" title="Permalink to this headline">¶</a></h1>
<p>BAGEL can perform various perturbation theory calculations to describe dynamical correlation, including Møller–Plesset perturbation theory (MP2), N-electron valence state perturbation theory (NEVPT2), and multireference second order perturbation theory (CASPT2). Note that the CASPT2 implementation in BAGEL is done by the automatic code generator SMITH3, and is described in the separate page.</p>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="mp2.html">Møller–Plesset perturbation theory (MP2)</a><ul>
<li class="toctree-l2"><a class="reference internal" href="mp2.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="mp2.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="mp2.html#example">Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="mp2.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="nevpt2.html">N-electron valence state perturbation theory (NEVPT2)</a><ul>
<li class="toctree-l2"><a class="reference internal" href="nevpt2.html#description">Description</a></li>
<li class="toctree-l2"><a class="reference internal" href="nevpt2.html#keywords">Keywords</a></li>
<li class="toctree-l2"><a class="reference internal" href="nevpt2.html#example">Example</a></li>
<li class="toctree-l2"><a class="reference internal" href="nevpt2.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="caspt2.html">Multireference second-order perturbation theory (CASPT2)</a></li>
<li class="toctree-l1"><a class="reference internal" href="relcaspt2.html">Relativistic multireference second-order perturbation theory (RelCASPT2)</a></li>
</ul>
</div>
</div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<h3><a href="../index.html">Table Of Contents</a></h3>
<ul class="current">
<li class="toctree-l1 current"><a class="reference internal" href="../user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="../quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="../molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="../scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="../multi/multi.html">Multiconfiguration self-consistent field</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">Perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="../smith/smith.html">SMITH3-generated code</a></li>
<li class="toctree-l2"><a class="reference internal" href="../grad/grad.html">Nuclear gradients and related functionalities</a></li>
<li class="toctree-l2"><a class="reference internal" href="../asd/asd.html">Active space decomposition method</a></li>
<li class="toctree-l2"><a class="reference internal" href="../miscellaneous/misc.html">Miscellaneous features</a></li>
<li class="toctree-l2"><a class="reference internal" href="../supp_info/supp_info.html">Supplementary information</a></li>
<li class="toctree-l2"><a class="reference internal" href="../author.html">Author contributions</a></li>
<li class="toctree-l2"><a class="reference internal" href="../funding.html">Funding and citation</a></li>
</ul>
</li>
</ul>
<h4>Previous topic</h4>
<p class="topless"><a href="../multi/zcasscf.html"
title="previous chapter">Relativistic complete active space self-consistent field (RelCASSCF)</a></p>
<h4>Next topic</h4>
<p class="topless"><a href="mp2.html"
title="next chapter">Møller–Plesset perturbation theory (MP2)</a></p>
<div id="searchbox" style="display: none" role="search">
<h3>Quick search</h3>
<div class="searchformwrapper">
<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>
</div>
</div>
<script type="text/javascript">$('#searchbox').show(0);</script>
</div>
</div>
<div class="clearer"></div>
</div>
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="mp2.html" title="Møller–Plesset perturbation theory (MP2)"
>next</a></li>
<li class="right" >
<a href="../multi/zcasscf.html" title="Relativistic complete active space self-consistent field (RelCASSCF)"
>previous</a> |</li>
<li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> »</li>
<li class="nav-item nav-item-1"><a href="../user-manual.html" ><strong>BAGEL user manual</strong></a> »</li>
</ul>
</div>
<div class="footer" role="contentinfo">
© Copyright 2017, Shiozaki Group.
</div>
</body>
</html>
|
