From owner-chemistry@ccl.net Thu Mar 12 04:44:00 2009 From: "Narendra narendrax^-^gmail.com" To: CCL Subject: CCL:G: IR spectra from Gaussian Message-Id: <-38814-090312043306-18399-vuRGkFisi0kNuf9WBM6Ngg|a|server.ccl.net> X-Original-From: Narendra Content-Type: multipart/alternative; boundary=000e0cd32872521ae30464e7d4b1 Date: Thu, 12 Mar 2009 14:02:49 +0530 MIME-Version: 1.0 Sent to CCL by: Narendra [narendrax|gmail.com] --000e0cd32872521ae30464e7d4b1 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit HI Chris, The IR data from the output file can be visualized by Gauss View or by a Chemcraft software. On Thu, Mar 12, 2009 at 9:04 AM, Chris Dickson c.n.dickson*sms.ed.ac.uk < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: Chris Dickson [c.n.dickson]_[sms.ed.ac.uk] > > Hi all, > > 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? > > Thanks in advance, > Chris Dickson > > > > > - This is automatically added to each message by the mailing script -> > > -- Revanuri S. Narendra Babu, Research Scholar, Goa University. rsnarendra^unigoa.ac.in narendrax^gmail.com --000e0cd32872521ae30464e7d4b1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable HI Chris,
The IR data from the output file can be visualized by Gauss Vi= ew or by a Chemcraft software.

On Thu, M= ar 12, 2009 at 9:04 AM, Chris Dickson c.n.dickson*sms.ed.ac.uk <owner-chemistry^ccl.net> wrote:

Sent to CCL by: Chris Dickson [c.n.dickson]_[sms.ed.ac.uk]

Hi all,

Can anyone help me find a simple script/program to extract IR data from a G= aussian03 output file, broaden the peaks, and output a set of xy data?

Thanks in advance,
Chris Dickson




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--
Revanuri S. Narendra Ba= bu,
Research Scholar,
Goa University.
rsnarendra^unigoa.ac.in
narendrax^gmail.com
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