Subject: RE: simulation/calculation of ir/Raman linewidths

From: Tackley Daniel R <[email-masked]>
Date: Thu, 28 Jun 2001 16:19:47 +0100

I have a Windows program that will read a Gaussian (only tested on Gaussian
98W) output file, extract the vibrational data (frequency, IR and Raman
intensities) and apply a lineshape.

This lineshape can be pure Gaussian, pure Lorentzian or mixed
Gaussian-Lorentzian with a user specified weighting. The linewith for the IR
and Raman data can be individually adjusted.

The program will then write out two files. One contains just the original
frequency/intensity data extracted from the Gaussian file (output of this
file is optional). The other will contain the simulated spectral data and
the program has options for the data range (e.g.. 200 - 1800 cm-1) and the
frequency of points (e.g.. every 0.5 cm-1).

If this is of use, let me know.

Daniel

--
Daniel Tackley
Avecia Computational Chemistry Group
Email: [email-masked]
Telephone: +44 161 721 2541

-----Original Message-----
From: Lars Packschies [mailto:[email-masked]]
Sent: 27 June 2001 16:15
To: [email-masked]
Subject: CCL:simulation/calculation of ir/Raman linewidths

Hi All,

I'm looking for a program (free software if possiple) that is able to
"simulate" ir/raman spectra from wavenumber/intensity data. Lineshape
calculation (Lorentz ?) etc...

Answers will be summarized, of course.

Thanks in advance,

Lars