<?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>Introduction</title><link rel="stylesheet" href="style.css" type="text/css" /><meta name="generator" content="DocBook XSL Stylesheets V1.75.2" /><link rel="home" href="index.html" title="GaussSum Version 2.2" /><link rel="up" href="index.html" title="GaussSum Version 2.2" /><link rel="prev" href="index.html" title="GaussSum Version 2.2" /><link rel="next" href="pr02.html" title="Citation" /></head><body><div class="navheader"><table width="100%" summary="Navigation header"><tr><th colspan="3" align="center"> Introduction </th></tr><tr><td width="20%" align="left"><a accesskey="p" href="index.html">Prev</a> </td><th width="60%" align="center"> </th><td width="20%" align="right"> <a accesskey="n" href="pr02.html">Next</a></td></tr></table><hr /></div><div class="preface" title="Introduction"><div class="titlepage"><div><div><h2 class="title"><a id="id4799772"></a> Introduction </h2></div></div></div><p> <span class="application">GaussSum</span> parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations to extract useful information. </p><p> It is written by Noel O'Boyle and is available for free under the GNU Public License. For up-to-date information, please see <a class="ulink" href="http://gausssum.sf.net" target="_top">http://gausssum.sf.net</a>. </p><p> <span class="application">GaussSum</span> version 2.2 can do the following: </p><div class="itemizedlist"><ul class="itemizedlist" type="disc"><li class="listitem"><p>display all lines containing a certain phrase</p></li><li class="listitem"><p>follow the progress of the SCF convergence</p></li><li class="listitem"><p>follow the progress of a geometry optimisation</p></li><li class="listitem"><p>extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals</p></li><li class="listitem"><p>plot the density of states spectrum (and the partial density of states, in the case of groups of atoms)</p></li><li class="listitem"><p>plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups</p></li><li class="listitem"><p>extract information on the UV-Vis transitions, including the change in the charge density of groups of atoms</p></li><li class="listitem"><p>plot the UV-Vis spectrum and the circular dichroism spectrum</p></li><li class="listitem"><p>extract information on IR and Raman vibrations</p></li><li class="listitem"><p>plot the IR and Raman spectra, which may be scaled using general or individual scaling factors</p></li><li class="listitem"><p>Handle compressed log files (.zip, .gz, .bz2) as easily as regular log files.</p></li></ul></div><p>Release Notes for Version 2.2.3: Fix serious bug with EDDM (Carlo Nervi, Carlos Silva Lopez). Parser updated to cclib r884 (Mahesh Kumar, Dan Matusek).</p><p>Release Notes for Version 2.2.2: Fix problems with Linux version (Daniel Liedert). Minor doc fixes (Irena Efremenko).</p><p>Release Notes for Version 2.2.1: Fix bug in importing cclib (Daniel Liedert). Parser updated to handle Gaussian09 CD output (Rino Pescitelli).</p><p>Release Notes for Version 2.2.0:</p><div class="itemizedlist"><ul class="itemizedlist" type="disc"><li class="listitem"><p>Update in parsing library (to cclib r877)</p></li><li class="listitem"><p>Added support for creating EDDM maps with Gaussian</p></li></ul></div><p>Release Notes for Version 2.1.6: Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).</p><p>Release Notes for Version 2.1.5: Updated cclib to cclib 0.9+ (r840). Fixed problem reparsing GeoOpts. Fixed problem with exe on Windows with default Gnuplot and Docs locations.</p><p>Release Notes for Version 2.1.4: Bugfixes for UVData.txt which had incorrect % contributions of singly-excited configurations and incorrect changes in electron density of groups.</p><p>Release Notes for Version 2.1.3: Bugfixes for incorrect data for energies in CDSpectrum.txt and incorrect units in heading in UVData.txt. Updated cclib to cclib 0.8 beta</p><p>Release Notes for Version 2.1.2: Bugfix for off-by-one error in orbital names in major and minor contributions in UVData.txt.</p><p>Release Notes for Version 2.1.1: Updated the code to save results to gausssum2.1 subfolder, along with some minor documentation fixes</p><p>Release Notes for Version 2.1.0:</p><div class="itemizedlist"><ul class="itemizedlist" type="disc"><li class="listitem"><p>Major update in parsing library (upgraded from cclib 0.6.1 to cclib 0.8dev)</p></li><li class="listitem"><p>Jaguar log files now supported</p></li><li class="listitem"><p>Compressed log files (.zip, .gz., .bz2) supported</p></li><li class="listitem"><p>Underlying code now uses Numpy for numerical calculation, rather than the deprecated Numeric</p></li><li class="listitem"><p>Fixed error in the output of DOS_spectrum.txt where the 'Total' column was equal to the values for the first group</p></li><li class="listitem"><p>Fixed problem plotting the COOP</p></li></ul></div><p>Release Notes for Version 2.0.6: Plotting the PDOS was failing due to 'type' issues with Numeric arrays (due to changes in cclib 0.6.1).</p><p>Release Notes for Version 2.0.5: Parsing was failing for Gaussian files with "pop=regular".</p><p>Release Notes for Version 2.0.4: Plotting vibrational frequencies now works for GAMESS calculations that have imaginary frequencies (bug fix in cclib).</p><p>Release Notes for Version 2.0.3: Plotting vibrational frequencies now works for frequencies that don't have symmetry labels.</p><p>Release Notes for Version 2.0.2: COOP now works for unrestricted calculations.</p><p> Release Notes for Version 2.0: main differences compared to <span class="application">GaussSum</span> 1.0 </p><div class="itemizedlist"><ul class="itemizedlist" type="disc"><li class="listitem"><p>This is the first release of <span class="application">GaussSum</span> that uses <a class="ulink" href="http://cclib.sf.net" target="_top">cclib</a> to parse output files.</p></li><li class="listitem"><p>Calculation of the DOS and COOP uses matrix algebra now, and is almost instant.</p></li><li class="listitem"><p>Images can now be saved as .png files.</p></li><li class="listitem"><p>Groups can be described in terms of atomic orbitals now (and not just atoms).</p></li></ul></div></div><div class="navfooter"><hr /><table width="100%" summary="Navigation footer"><tr><td width="40%" align="left"><a accesskey="p" href="index.html">Prev</a> </td><td width="20%" align="center"> </td><td width="40%" align="right"> <a accesskey="n" href="pr02.html">Next</a></td></tr><tr><td width="40%" align="left" valign="top">GaussSum Version 2.2 </td><td width="20%" align="center"><a accesskey="h" href="index.html">Home</a></td><td width="40%" align="right" valign="top"> Citation </td></tr></table></div></body></html>
