<?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>The circular dichroism spectrum</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="ch08.html" title="Chapter 8. How do I get the UV-Vis or circular dichroism spectrum of a molecule?" /><link rel="prev" href="ch08.html" title="Chapter 8. How do I get the UV-Vis or circular dichroism spectrum of a molecule?" /><link rel="next" href="ch08s03.html" title="The electron density difference map (EDDM) [Gaussian only]" /></head><body><div class="navheader"><table width="100%" summary="Navigation header"><tr><th colspan="3" align="center">The circular dichroism spectrum</th></tr><tr><td width="20%" align="left"><a accesskey="p" href="ch08.html">Prev</a> </td><th width="60%" align="center">Chapter 8. How do I get the UV-Vis or circular dichroism spectrum of a molecule?</th><td width="20%" align="right"> <a accesskey="n" href="ch08s03.html">Next</a></td></tr></table><hr /></div><div class="section" lang="en" xml:lang="en"><div class="titlepage"><div><div><h2 class="title" style="clear: both"><a id="id2673632"></a>The circular dichroism spectrum</h2></div></div></div><p> Open a log file that is the result of a TD-DFT calculation. For best results, a Gaussian TD-DFT calculation should include the following keyword "<span class="command"><strong>IOP(9/40=2)</strong></span>". </p><p> From the list of operations on the left, choose <span class="command"><strong>Electronic transitions</strong></span>. </p><p> Choose the start and end (in nm) of the convoluted spectrum, as well as the number of points you wish to have in the calculated spectrum. Sigma refers to the width of the band at 1/e height for the gaussian curves used to convolute the spectrum. The units for sigma are eV. (The equation used is Equation 8 from Stephens and Harada, Chirality, 2010, 22, 229-233. Delta in that equation is Sigma/2.) </p><p> After you have set the various parameters, click on the <span class="application">GaussSum</span> logo to convolute the spectrum. The details are written to <code class="filename">gausssum2.2/CDSpectrum.txt</code>. </p></div><div class="navfooter"><hr /><table width="100%" summary="Navigation footer"><tr><td width="40%" align="left"><a accesskey="p" href="ch08.html">Prev</a> </td><td width="20%" align="center"><a accesskey="u" href="ch08.html">Up</a></td><td width="40%" align="right"> <a accesskey="n" href="ch08s03.html">Next</a></td></tr><tr><td width="40%" align="left" valign="top">Chapter 8. How do I get the UV-Vis or circular dichroism spectrum of a molecule? </td><td width="20%" align="center"><a accesskey="h" href="index.html">Home</a></td><td width="40%" align="right" valign="top"> The electron density difference map (EDDM) [Gaussian only]</td></tr></table></div></body></html>
