Subject: IR-spectra from G98 outputs

From: "Olga Dmitrenko" <[email-masked]>
Date: Wed, 18 Sep 2002 16:42:01 -0400

Hi,
Does anyone know the most time-economic way to convert frequency/intensity
data
> from the g98 output file into 2-column data set for the IR-spectrum picture?
Maybe some
script exists for getting two columns: X=freqs and Y=IR Inten?

I am using grep and then Excel for these conversions, but when the molecule
is getting bigger,
my Excel exercises  become very time-consuming.

Thanks
*******************************************
* Dr. Olga Dmitrenko
* Department of Chemistry and Biochemistry
* University of Delaware, Newark
* Delaware 19716, USA
* Ph.  (302) 831-0887
* Fax. (302) 831-6335
* E-mail: [email-masked]
*******************************************