CCL:G: IR spectra from Gaussian
- From: Daniil Bratashov <dn2010/./gmail.com>
- Subject: CCL:G: IR spectra from Gaussian
- Date: Thu, 12 Mar 2009 10:11:09 +0300
Sent to CCL by: Daniil Bratashov [dn2010{}gmail.com]
On Thu, 12 Mar 2009 03:34:55 +0000 (GMT)
"Chris Dickson c.n.dickson*sms.ed.ac.uk"
<owner-chemistry:ccl.net>
wrote:
> Can anyone help me find a simple script/program to extract IR data
> from a Gaussian03 output file, broaden the peaks, and output a set of
> xy data?
gausssum: http://gausssum.sourceforge.net/
windows version has a hidden error in config, simply delete library.zip
(or something like .zip file name) from path to gnuplot.
WBR, Daniil Bratashov.