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DOC.html
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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01//EN">
<html>
<head>
<meta http-equiv="content-type" content="text/html;charset=utf-8">
<title>Documentation for smallscript</title>
<style>
table, th, td {
border: 1px solid black;
border-collapse: collapse;
}
th, td {
padding: 15px;
}
</style>
</head>
<body>
<h1><center>Welcome to the documentation page of NW2Dy</center></h1>
<h2 id="intro">Introduction</h2>
The programme is called with three arguments:
<ul class="navbar">
<li>final_file.nwo
<li>initial_file.nwo
<li>outfile
</ul>
where final_file.nwo and initial_file.nwo are log-files of a modified <a href="nwchem-so.org">nwchem</a>-programme.
The outfile is used for further analysis and the PES-calculation.
<h2 id="nwchem">Requirements to nwchem-Calculations</h2>
besides having the respective patches applied, the programme expects certain calculations of Nwchem to be done:
<ul class="navbar">
<li> unrestricted open-shell (td)dft calculation:</p>
<p> DFT </p>
<p> odft </p>
<p> END </p>
<li>
</ul>
<h2 id="code">Programme-flow</h2>
<p>First, the programme reads the molecular orbital (MO) vectors (in LCAO). </p>
<p>After this, the overlap-matrix of MOs is read </p>
<p> </p>
</body>
</html>