/usr/share/doc/psi4/html/basissets.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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 | <!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>Basis Sets — 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: Structuring an Input File" href="psithoninput.html" />
<link rel="next" title="Theoretical Methods: SCF to FCI" href="methods.html" />
<link rel="prev" title="Molecule and Geometry Specification" href="psithonmol.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="methods.html" title="Theoretical Methods: SCF to FCI"
accesskey="N">next</a> </li>
<li class="right" >
<a href="psithonmol.html" title="Molecule and Geometry Specification"
accesskey="P">previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithoninput.html" accesskey="U">Psithon: Structuring an Input File</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="basis-sets">
<span id="sec-basissets"></span><h1>Basis Sets<a class="headerlink" href="#basis-sets" title="Permalink to this headline">¶</a></h1>
<p>Basis sets in <span class="sc">Psi4</span> are Gaussian functions (not Slater-type functions or plane waves),
all-electron [no effective core potentials (ECPs)],
and of Gaussian94 format (for ease of export from <a class="reference external" href="https://bse.pnl.gov/bse/portal">EMSL</a>).
Both spherical harmonic (5D/7F) and Cartesian (6D/10F) Gaussian functions are supported,
but their mixtures are not, neither within a basis set (<em>e.g.</em>, 6D/7F) nor within a calculation
(<em>e.g.</em>, cartesian for the orbital basis and spherical for the fitting basis).
For built-in basis sets, the correct <code class="docutils literal"><span class="pre">spherical</span></code>/<code class="docutils literal"><span class="pre">cartesian</span></code> value for <a class="reference internal" href="autodoc_glossary_options_c.html#term-puream-globals"><span class="xref std std-term">PUREAM</span></a>
is set internally from the orbital basis.</p>
<ul class="simple">
<li><a class="reference internal" href="#sec-basisbuiltin"><span>Built-In Basis Sets</span></a></li>
<li><a class="reference internal" href="psithoninput.html#sec-jobcontrol"><span>Specifying basis sets</span></a></li>
<li><a class="reference internal" href="basissets_tables.html#apdx-basistables"><span>Built-in basis sets by family</span></a></li>
<li><a class="reference internal" href="basissets_byelement.html#apdx-basiselement"><span>Built-in basis sets by element</span></a></li>
<li><a class="reference internal" href="#sec-basisuserdefined"><span>User-Defined basis sets</span></a></li>
<li><a class="reference internal" href="basissets_byfamily.html#apdx-basisfamily"><span>Auxiliary bases for built-in orbital basis sets</span></a></li>
</ul>
<div class="section" id="built-in-basis-sets">
<span id="sec-basisbuiltin"></span><span id="index-0"></span><h2>Built-In Basis Sets<a class="headerlink" href="#built-in-basis-sets" title="Permalink to this headline">¶</a></h2>
<p>A wide range of orbital basis sets are built into <span class="sc">Psi4</span>. These are
summarized in Tables <a class="reference internal" href="basissets_tables.html#table-basispopleorbital"><span>Pople</span></a>,
<a class="reference internal" href="basissets_tables.html#table-basisdunningorbital"><span>Dunning</span></a>,
<a class="reference internal" href="basissets_tables.html#table-basisdunningdk"><span>Dunning (Douglas-Kroll)</span></a>,
<a class="reference internal" href="basissets_tables.html#table-basiskarlsruhe"><span>Karlsruhe</span></a>,
and <a class="reference internal" href="basissets_tables.html#table-basisother"><span>Other</span></a> in Appendix <a class="reference internal" href="basissets_tables.html#apdx-basistables"><span>Basis Sets by Family</span></a>.
These tables are arranged so that columns indicate degree of
augmentation by diffuse functions (generally necessary for anions, excited
states, and noncovalent interactions) and DTQ56 indicate the <img class="math" src="_images/math/e460448678d0fee5606f8c8c813064d88f08ed97.png" alt="X\;=\zeta" style="vertical-align: -4px"/> levels
available. Several intermediate levels of diffuse space between the customary
non-augmented and augmented versions have been supplied for each basis set,
including heavy-augmented and Truhlar’s <a class="reference internal" href="bibliography.html#papajak-2011-10" id="id1">[Papajak:2011:10]</a> calendar
truncations described in Table <a class="reference internal" href="basissets_tables.html#table-basismonths"><span>Months Bases</span></a>. Fitting bases
in Tables <a class="reference internal" href="basissets_tables.html#table-basisdunningjkfit"><span>JKFIT</span></a>,
<a class="reference internal" href="basissets_tables.html#table-basisdunningmp2fit"><span>RI</span></a>, and <a class="reference internal" href="basissets_tables.html#table-basisdunningdual"><span>DUAL</span></a>
are available for methods incorporating density-fitting or dual-basis
approximations. JKFIT sets are appropriate for fitting <img class="math" src="_images/math/b2cc50b781b61d514f15615173c1a14962df6206.png" alt="(oo|" style="vertical-align: -5px"/>-type products,
such as encountered in SCF theory and the electrostatics/exchange terms of SAPT.
RI sets are appropriate for fitting <img class="math" src="_images/math/944f26484aaa80132a7644e7dc633391da9d9184.png" alt="(ov|" style="vertical-align: -5px"/>-type products, such as encountered in
MP2 and most SAPT terms. Citations for basis sets can be found in their
definition files at <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/lib/basis">psi4/lib/basis</a> in the source. For basis set availability by
element and the default value for keyword <a class="reference internal" href="autodoc_glossary_options_c.html#term-puream-globals"><span class="xref std std-term">PUREAM</span></a>, consult
Appendix <a class="reference internal" href="basissets_byelement.html#apdx-basiselement"><span>Basis Sets by Element</span></a>.</p>
</div>
<div class="section" id="mixing-basis-sets">
<span id="sec-psithonbasissets"></span><span id="index-1"></span><h2>Mixing Basis Sets<a class="headerlink" href="#mixing-basis-sets" title="Permalink to this headline">¶</a></h2>
<p>While the above syntax will suffice for specifying basis sets in most cases,
the user may need to assign basis sets to specific atoms. To achieve this, a
<code class="docutils literal"><span class="pre">basis</span></code> block can be used. We use a snippet from the <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints2/input.dat">mints2</a> sample
input file, which performs a benzene SCF computation, to demonstrate this
feature.</p>
<div class="highlight-python"><div class="highlight"><pre>basis {
assign DZ
assign C 3-21G
assign H1 sto-3g
assign C1 sto-3g
}
</pre></div>
</div>
<p>The first line in this block assigns the DZ basis set to all atoms. The next
line then assigns 3-21G to all carbon atoms, leaving the hydrogens with the DZ
basis set. On the third line, the hydrogen atoms which have been specifically
labelled as <code class="docutils literal"><span class="pre">H1</span></code> are given the STO-3G basis set, leaving the unlabelled hydrogen
atoms with the DZ basis set. Likewise, the fourth line assigns the STO-3G
basis set to just the carbon atoms labelled <code class="docutils literal"><span class="pre">C1</span></code>. This bizzare example was
constructed to demonstrate the syntax, but the flexibility of the basis set
specification is advantageous, for example, when selectivily omitting diffuse
functions to make computations more tractable.</p>
<p id="index-2">In the above example the basis sets have been assigned asymmetrically, reducing
the effective symmetry from <img class="math" src="_images/math/034f235664cf8ae74d450c288b48fcee87644c64.png" alt="D_{6h}" style="vertical-align: -3px"/> to <img class="math" src="_images/math/ab44cf29f6b7cf2559186d6ec00af45f66958751.png" alt="C_{2v}" style="vertical-align: -3px"/>; <span class="sc">Psi4</span> will detect this
automatically and run in the appropriate point group. The same syntax can be
used to specify basis sets other than that used to define orbitals. For
example,</p>
<div class="highlight-python"><div class="highlight"><pre>set df_basis_mp2 cc-pvdz-ri
or
basis {
assign cc-pVDZ-RI df_basis_mp2
}
</pre></div>
</div>
<p>are both equivalent ways to set the auxiliary basis set for density fitted MP2
computations. To assign the aug-cc-pVDZ-RI to carbon atoms, the following
command is used:</p>
<div class="highlight-python"><div class="highlight"><pre>basis {
assign C aug-cc-pVDZ-RI df_basis_mp2
}
</pre></div>
</div>
<p>When most popular basis sets are being used, including Dunning and
Pople-style, the SCF, DF-MP2, and SAPT codes will chose the appropriate
auxiliary basis set automatically according to <a class="reference internal" href="basissets_byfamily.html#apdx-basisfamily"><span>Auxiliary Basis Sets</span></a>,
unless instructed otherwise by setting the auxiliary basis set in the
input. Finally, we note that the <code class="docutils literal"><span class="pre">basis</span> <span class="pre">{...}</span></code> block may also be used
for defining basis sets, as detailed in <a class="reference internal" href="#sec-basisuserdefined"><span>User-Defined Basis Sets</span></a>.</p>
</div>
<div class="section" id="user-defined-basis-sets">
<span id="sec-basisuserdefined"></span><span id="index-3"></span><h2>User-Defined Basis Sets<a class="headerlink" href="#user-defined-basis-sets" title="Permalink to this headline">¶</a></h2>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">No recompile of the PSI program is necessary for changes made to
files in <code class="docutils literal"><span class="pre">$PSIDATADIR</span></code>, including those described below.</p>
</div>
<p>There are three routes by which a basis set in G94 format can be introduced to <span class="sc">Psi4</span>‘s notice.</p>
<p class="rubric">(1) Install new basis set file into <span class="sc">Psi4</span> basis library.</p>
<p>Copy the basis set definitions for all elements into a blank file. Exclamation points denote comments.
As the first line of the file, add the word <code class="docutils literal"><span class="pre">spherical</span></code> or <code class="docutils literal"><span class="pre">cartesian</span></code> to indicate
whether the basis set will run in (5D/7F) or (6D/10F).</p>
<div class="highlight-python"><div class="highlight"><pre>cartesian
****
H 0
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
O 0
S 3 1.00
130.7093200 0.15432897
23.8088610 0.53532814
6.4436083 0.44463454
SP 3 1.00
5.0331513 -0.09996723 0.15591627
1.1695961 0.39951283 0.60768372
0.3803890 0.70011547 0.39195739
****
</pre></div>
</div>
<p>Name the file with the name of the basis set and a <code class="docutils literal"><span class="pre">.gbs</span></code> extension,
after applying the following transformations.</p>
<ul class="simple">
<li>All letters lowercase</li>
<li>Replace all <code class="docutils literal"><span class="pre">*</span></code> with <code class="docutils literal"><span class="pre">s</span></code></li>
<li>Replace all <code class="docutils literal"><span class="pre">+</span></code> with <code class="docutils literal"><span class="pre">p</span></code></li>
<li>Replace all <code class="docutils literal"><span class="pre">(</span></code> <code class="docutils literal"><span class="pre">)</span></code> <code class="docutils literal"><span class="pre">,</span></code> with <code class="docutils literal"><span class="pre">_</span></code> (underscores replace parentheses and commas)</li>
</ul>
<p>For example, basis 6-31++G** is stored in <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/lib/basis/6-31ppgss.gbs">psi4/lib/basis/6-31ppgss.gbs</a>,
and cc-pV(D+d)Z is stored in <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/lib/basis/cc-pv_dpd_z.gbs">psi4/lib/basis/cc-pv_dpd_z.gbs</a>.
Only one basis set may be specified per file.
Copy the new basis set file into <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/lib/basis">psi4/lib/basis</a>.
Request the new basis set in an input file in the usual manner.</p>
<div class="highlight-python"><div class="highlight"><pre>set basis new_basis_name
</pre></div>
</div>
<p class="rubric">(2) Use new basis set file in arbitrary location.</p>
<p>Prepare a basis set file exactly as above. Append the directory
containing the basis set file to the environment variable
<span class="target" id="index-4"></span><a class="reference internal" href="external.html#envvar-PSIPATH"><code class="xref std std-envvar docutils literal"><span class="pre">PSIPATH</span></code></a>.</p>
<p>Request the new basis set in an input file in the usual manner.</p>
<div class="highlight-python"><div class="highlight"><pre>set basis new_basis_name
</pre></div>
</div>
<p class="rubric">(3) Include new basis set in input file.</p>
<p>Construct for a basis set a section like the one below that includes
<code class="docutils literal"><span class="pre">[basis</span> <span class="pre">name]</span></code>, <a class="reference internal" href="autodoc_glossary_options_c.html#term-puream-globals"><span class="xref std std-term">PUREAM</span></a> value, and element basis set
specifications. Hash signs denote comments. This format is exactly like
the stand-alone basis file except for the addition of the basis name in
brackets.</p>
<div class="highlight-python"><div class="highlight"><pre>[ sto-3g ]
cartesian
****
H 0
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
O 0
S 3 1.00
130.7093200 0.15432897
23.8088610 0.53532814
6.4436083 0.44463454
SP 3 1.00
5.0331513 -0.09996723 0.15591627
1.1695961 0.39951283 0.60768372
0.3803890 0.70011547 0.39195739
****
</pre></div>
</div>
<p>Copy the section into a <span class="sc">Psi4</span> input file and surround it with the
command <code class="docutils literal"><span class="pre">basis</span> <span class="pre">{...}</span></code>, as shown below. Multiple basis sets can be
specified by adding additional sections within the surrounding brackets.
Use <code class="docutils literal"><span class="pre">assign</span></code> statements to actually request the basis set. (See
<a class="reference external" href="https://github.com/psi4/psi4public/blob/master/samples/mints2/input.dat">mints2</a> for an example.)</p>
<div class="highlight-python"><div class="highlight"><pre>basis {
# assign basset to all atoms and addl to hydrogens
assign basset
assign H addl
# basis set section like in snippet above goes here
[basset]
...
# additional basis set sections follow
[addl]
...
}
</pre></div>
</div>
<style type="text/css"><!--
.green {color: red;}
.sc {font-variant: small-caps;}
--></style></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>
<li><a class="reference internal" href="#">Basis Sets</a><ul>
<li><a class="reference internal" href="#built-in-basis-sets">Built-In Basis Sets</a></li>
<li><a class="reference internal" href="#mixing-basis-sets">Mixing Basis Sets</a></li>
<li><a class="reference internal" href="#user-defined-basis-sets">User-Defined Basis Sets</a></li>
</ul>
</li>
</ul>
<h4>Previous topic</h4>
<p class="topless"><a href="psithonmol.html"
title="previous chapter">Molecule and Geometry Specification</a></p>
<h4>Next topic</h4>
<p class="topless"><a href="methods.html"
title="next chapter">Theoretical Methods: SCF to FCI</a></p>
<div role="note" aria-label="source link">
<h3>This Page</h3>
<ul class="this-page-menu">
<li><a href="_sources/basissets.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="methods.html" title="Theoretical Methods: SCF to FCI"
>next</a> </li>
<li class="right" >
<a href="psithonmol.html" title="Molecule and Geometry Specification"
>previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithoninput.html" >Psithon: Structuring an Input File</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>
|