Sophie

Sophie

distrib > Fedora > 20 > x86_64 > by-pkgid > 29c20b29a62bbdf39f70400098af0a5a > files > 1865

psi4-doc-4.0-0.11.0c7ea92git.fc20.noarch.rpm




<!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>CFOUR_CONTINUUM &mdash; PSI4 [] documentation</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="top" title="PSI4 [] documentation" href="../index.html" />
    <link rel="up" title="CFOUR" href="module__cfour.html" />
    <link rel="next" title="CFOUR_CONTRACTION" href="cfour__cfour_contraction.html" />
    <link rel="prev" title="CFOUR_CIS_CONV" href="cfour__cfour_cis_conv.html" /> 
  </head>
  <body>
    <div class="relbar-top">
        
    <div class="related">
      <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> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="../contents.html" title="Table Of Contents"
             accesskey="C">toc</a> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="cfour__cfour_contraction.html" title="CFOUR_CONTRACTION"
             accesskey="N">next</a> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="cfour__cfour_cis_conv.html" title="CFOUR_CIS_CONV"
             accesskey="P">previous</a> &nbsp; &nbsp;</li>
    <li><a href="../index.html">PSI4 []</a> &raquo; </li>

          <li><a href="../appendices.html" >Appendices</a> &raquo;</li>
          <li><a href="../autodoc_options_c_bymodule.html" >Keywords by Module</a> &raquo;</li>
          <li><a href="module__cfour.html" accesskey="U">CFOUR</a> &raquo;</li> 
      </ul>
    </div>
    </div>
  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body">
            
  <img alt="PSI4 Project Logo" src="../_images/psi4banner.png" style="width: 100%;" />
<div class="section" id="cfour-continuum">
<h1><a class="reference internal" href="../autodoc_glossary_options_c.html#term-cfour-continuum-cfour"><em class="xref std std-term">CFOUR_CONTINUUM</em></a><a class="headerlink" href="#cfour-continuum" title="Permalink to this headline">ΒΆ</a></h1>
<blockquote>
<div><p>Signifies that one or more &#8220;continuum&#8221; orbitals should be added to the calculation. VIRTUAL and DVIRTUAL specify one or two orbital which should be initially unoccupied (in the SCF calculation), while OCCUPIED and DOCCUPIED specify one or two orbitals which should be initially occupied.</p>
<ul class="simple">
<li><strong>Type</strong>: string</li>
<li><strong>Possible Values</strong>: NONE, VIRTUAL, DVIRTUAL, OCCUPIED, DOCCUPIED</li>
<li><strong>Default</strong>: NONE</li>
</ul>
</div></blockquote>
</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar">
        <div class="sphinxsidebarwrapper">
  <h4>Previous topic</h4>
  <p class="topless"><a href="cfour__cfour_cis_conv.html"
                        title="previous chapter"><tt class="docutils literal"><span class="pre">CFOUR_CIS_CONV</span></tt></a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="cfour__cfour_contraction.html"
                        title="next chapter"><tt class="docutils literal"><span class="pre">CFOUR_CONTRACTION</span></tt></a></p>
  <h3>This Page</h3>
  <ul class="this-page-menu">
    <li><a href="../_sources/autodir_options_c/cfour__cfour_continuum.txt"
           rel="nofollow">Show Source</a></li>
  </ul>
<div id="searchbox" style="display: none">
  <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">
      <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> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="../contents.html" title="Table Of Contents"
             >toc</a> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="cfour__cfour_contraction.html" title="CFOUR_CONTRACTION"
             >next</a> &nbsp; &nbsp;</li>
        <li class="right" >
          <a href="cfour__cfour_cis_conv.html" title="CFOUR_CIS_CONV"
             >previous</a> &nbsp; &nbsp;</li>
    <li><a href="../index.html">PSI4 []</a> &raquo; </li>

          <li><a href="../appendices.html" >Appendices</a> &raquo;</li>
          <li><a href="../autodoc_options_c_bymodule.html" >Keywords by Module</a> &raquo;</li>
          <li><a href="module__cfour.html" >CFOUR</a> &raquo;</li> 
      </ul>
    </div>
    </div>

    <div class="footer">
        &copy; Copyright 2013, The Psi4 Project.
      Last updated on May 13, 2014.
      Created using <a href="http://sphinx.pocoo.org/">Sphinx</a> 1.1.3.
    </div>
    <!-- cloud_sptheme 1.3 -->
  </body>
</html>