CCL:G: How to make IR spectrum from gaussian 09
- From: Tapas Kar <tapas.kar===usu.edu>
- Subject: CCL:G: How to make IR spectrum from gaussian 09
- Date: Tue, 9 Jul 2013 18:51:40 +0000
Chemcraft, Gabedit (freeware) and Molekel (freeware) can also generate
IR/Raman spectra from G09 and GAMESS.
Chemcraft - Graphical program for visualization of quantum ...<http://www.chemcraftprog.com/>;
www.chemcraftprog.com/
A convenient graphical program for working with quantum chemistry calculations.
Provides visualization of Gamess/Gaussian output files, useful utilities for ...
1. Gabedit : A graphical user interface to computational chemistry ...<http://gabedit.sourceforge.net/>
gabedit.sourceforge.net/
Gabedit : A Graphical User Interface to computational chemistry packages.
1. Download Molekel Free<http://molekel.softpedia.com/>;
molekel.softpedia.com/
Molekel description: The Molekel application was designed to be an open-source
multiplatform molecular visualization program.
> From: owner-chemistry+tapas.kar==usu.edu^ccl.net [mailto:owner-chemistry+tapas.kar==usu.edu^ccl.net] On Behalf Of Veronica
Ferraresi Curotto veroferraresi() gmail.com
Sent: Tuesday, July 09, 2013 10:25 AM
To: Tapas Kar
Subject: CCL:G: How to make IR spectrum from gaussian 09
If what you want is to draw the spectrum, you can use gaussSum.
http://gausssum.sourceforge.net/
2013/7/9 peter john alexandre cumputerman{:}gmail.com<http://gmail.com>;
<owner-chemistry]-[ccl.net<mailto:owner-chemistry]-[ccl.net>>
Sent to CCL by: "peter john alexandre" [cumputerman..gmail.com<http://gmail.com>;]
Hi all,
How can I make a IR spectrum from gaussian 09 data. Do i only extract freq/inten
values from gaussian 09 log files and plot 2 columns in Excel or is there any
other calculation involved before making IR spectrum.
In publication, IR spectrum shows sharp single line peaks and not broad peak.
How that graph is made.
I have an excel file that can intake 2 column freq inten values but it changes
inten. values after doing calc in excel and generating a graph.
i tried using gaussview but its axis shows diff. units than freq/inten.
thank you
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<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Chemcraft,
Gabedit (freeware) and Molekel (freeware) can also generate IR/Raman spectra
from G09 and GAMESS.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN"
style="font-size:13.5pt;font-family:"Arial","sans-serif";color:#222222"><a
href="http://www.chemcraftprog.com/";><b>Chemcraft</b> -
Graphical
<b>program</b> for visualization of quantum
<b>...</b></a><o:p></o:p></span></p>
<p class="MsoNormal"><i><span lang="EN"
style="font-family:"Arial","sans-serif";color:#666666">www.<b>chemcraft</b>prog.com/</span></i><span
lang="EN"
style="font-family:"Arial","sans-serif";color:#666666">
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">A
convenient graphical
<b>program</b> for working with quantum chemistry calculations.
Provides visualization of Gamess/Gaussian output files, useful utilities
for <b>...<o:p></o:p></b></span></p>
<p class="MsoNormal"><b><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444"><o:p> </o:p></span></b></p>
<p class="MsoNormal"
style="margin-left:0in;text-indent:-.25in;mso-list:l1 level1 lfo2">
<![if !supportLists]><span lang="EN"
style="font-size:13.5pt;font-family:"Arial","sans-serif";color:#222222"><span
style="mso-list:Ignore">1.<span style="font:7.0pt
"Times New Roman"">
</span></span></span><![endif]><span
lang="EN"
style="font-size:13.5pt;font-family:"Arial","sans-serif";color:#222222"><a
href="http://gabedit.sourceforge.net/";><em><span
style="color:#1122CC">Gabedit</span></em> : A graphical
user interface to computational
chemistry
<b>...</b></a><o:p></o:p></span></p>
<p class="MsoNormal"><cite><b><span
lang="EN"
style="font-family:"Arial","sans-serif"">gabedit</span></b></cite><cite><span
lang="EN"
style="font-family:"Arial","sans-serif"">.sourceforge.net/</span></cite><span
lang="EN"
style="font-family:"Arial","sans-serif";color:#666666">
<o:p></o:p></span></p>
<p class="MsoNormal"><em><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">Gabedit</span></em><span
class="st1"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">
: A Graphical User Interface to computational chemistry
packages.</span></span><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444"><o:p> </o:p></span></p>
<p class="MsoNormal"
style="margin-left:0in;text-indent:-.25in;mso-list:l2 level1 lfo3">
<![if !supportLists]><span lang="EN"
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"Times New Roman"">
</span></span></span><![endif]><span
lang="EN"
style="font-size:13.5pt;font-family:"Arial","sans-serif";color:#222222"><a
href="http://molekel.softpedia.com/";>Download
<em><span
style="color:#1122CC">Molekel</span></em>
Free</a><o:p></o:p></span></p>
<p class="MsoNormal"><cite><b><span
lang="EN"
style="font-family:"Arial","sans-serif"">molekel</span></b></cite><cite><span
lang="EN"
style="font-family:"Arial","sans-serif"">.softpedia.com/</span></cite><span
lang="EN"
style="font-family:"Arial","sans-serif";color:#666666">
<o:p></o:p></span></p>
<p class="MsoNormal"><em><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">Molekel</span></em><span
class="st1"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">
description: The
</span></span><em><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">Molekel</span></em><span
class="st1"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">
application was designed to be an open-source multiplatform
molecular visualization </span></span><em><span
lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">program</span></em><span
class="st1"><span lang="EN"
style="font-family:"Arial","sans-serif";color:#444444">.</span></span><span
lang="EN"
style="font-family:"Arial","sans-serif";color:#444444"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
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<p class="MsoNormal"><b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">
owner-chemistry+tapas.kar==usu.edu^ccl.net [mailto:owner-chemistry+tapas.kar==usu.edu^ccl.net]
<b>On Behalf Of </b>Veronica Ferraresi Curotto veroferraresi()
gmail.com<br>
<b>Sent:</b> Tuesday, July 09, 2013 10:25 AM<br>
<b>To:</b> Tapas Kar<br>
<b>Subject:</b> CCL:G: How to make IR spectrum from gaussian
09<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal"><span
style="font-family:"Verdana","sans-serif";color:#333399">If
what you want is to draw the spectrum, you can use gaussSum.<br>
<a href="http://gausssum.sourceforge.net/";>http://gausssum.sourceforge.net/</a><o:p></o:p></span></p>
</div>
</div>
<div>
<p class="MsoNormal"
style="margin-bottom:12.0pt"><o:p> </o:p></p>
<div>
<p class="MsoNormal">2013/7/9 peter john alexandre
cumputerman{:}<a href="http://gmail.com";>gmail.com</a> <<a
href="mailto:owner-chemistry]-[ccl.net";
target="_blank">owner-chemistry]-[ccl.net</a>><o:p></o:p></p>
<p class="MsoNormal"><br>
Sent to CCL by: "peter john alexandre" [cumputerman..<a
href="http://gmail.com";
target="_blank">gmail.com</a>]<o:p></o:p></p>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">Hi
all,<br>
<br>
How can I make a IR spectrum from gaussian 09 data. Do i only extract freq/inten
values from gaussian 09 log files and plot 2 columns in Excel or is there any
other calculation involved before making IR spectrum.<br>
<br>
In publication, IR spectrum shows sharp single line peaks and not broad peak.
How that graph is made.<br>
<br>
I have an excel file that can intake 2 column freq inten values but it
changes inten. values after doing calc in excel and generating a
graph.<br>
<br>
i tried using gaussview but its axis shows diff. units than
freq/inten.<br>
<br>
thank you<br>
<br>
<br>
<br>
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