<?xml version="1.0" encoding="UTF-8" standalone="no"?> <!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>Chapter 4. How do I follow the progress of an SCF convergence?</title><link rel="stylesheet" href="style.css" type="text/css" /><meta name="generator" content="DocBook XSL Stylesheets V1.73.2" /><link rel="start" href="index.html" title="GaussSum Version 2.2" /><link rel="up" href="index.html" title="GaussSum Version 2.2" /><link rel="prev" href="ch03.html" title="Chapter 3. What should I do if there are problems plotting?" /><link rel="next" href="ch05.html" title="Chapter 5. How do I follow the progress of a geometry optimisation?" /></head><body><div class="navheader"><table width="100%" summary="Navigation header"><tr><th colspan="3" align="center">Chapter 4. How do I follow the progress of an SCF convergence?</th></tr><tr><td width="20%" align="left"><a accesskey="p" href="ch03.html">Prev</a> </td><th width="60%" align="center"> </th><td width="20%" align="right"> <a accesskey="n" href="ch05.html">Next</a></td></tr></table><hr /></div><div class="chapter" lang="en" xml:lang="en"><div class="titlepage"><div><div><h2 class="title"><a id="id2671725"></a>Chapter 4. How do I follow the progress of an SCF convergence?</h2></div></div></div><p> For Gaussian to print SCF convergence information, it is necessary to specify additional print, by using <span class="command"><strong>#P</strong></span> in the route section. </p><p> Using <span class="application">GaussSum</span>, open the file you want to examine. Usually this will be the output file of a job which is currently running. </p><p> Choose <span class="command"><strong>Monitor SCF</strong></span> and click on the <span class="application">GaussSum</span> logo to run the script. A graph will be plotted of the progress of the SCF convergence versus step number. Details of the SCF cycles are written to the screen. Where there is information on several SCF convergence cycles in a log file (e.g. in the case of a geometry optimisation), <span class="application">GaussSum</span> plots the one closest to the end of the file. </p><p> The progress of the SCF convergence is calculated by considering the convergence criteria. For example, for Gaussian, these criteria are the RMS density, MAX density and change in energy. Each of the current values is divided by the target values. The log is taken of any results greater than 1. The 'progress value' is then calculated by summing the logs. Note that convergence is achieved when the progress value equals 0. </p><p> You may wish to leave out the initial points, so as to focus on the last few points. You can do this by entering a non-zero value into the box labeled "Leave out the first n points", and re-running the script. </p><p> Note that, at the moment, this procedure does not work for <span class="command"><strong>SCF=QC</strong></span> (Gaussian). </p></div><div class="navfooter"><hr /><table width="100%" summary="Navigation footer"><tr><td width="40%" align="left"><a accesskey="p" href="ch03.html">Prev</a> </td><td width="20%" align="center"> </td><td width="40%" align="right"> <a accesskey="n" href="ch05.html">Next</a></td></tr><tr><td width="40%" align="left" valign="top">Chapter 3. What should I do if there are problems plotting? </td><td width="20%" align="center"><a accesskey="h" href="index.html">Home</a></td><td width="40%" align="right" valign="top"> Chapter 5. How do I follow the progress of a geometry optimisation?</td></tr></table></div></body></html>
