Subject: CCL: Program for Transitions -> Spectrum

From: [email-masked]
Date: Tue, 11 Feb 1997 14:34:33 -0500

We have uploaded a program to the CCL sofware archives:

spectrum.c

    This program takes a set of transition frequencies and
intensities and produces a data set suitable for plotting.  By
choosing a reasonable value of HWHM you can create a
realistic-looking spectrum.  Gaussian, Lorentzian, and delta
function lineshapes are supported, as is output in wavenumbers or
nanometers (for plotting UV/visible spectra).  For a list of all
the options see the README file.

    spectrum.c and its README file are available via anonymous
FTP from 

ftp://ftp.ccl.net/pub/chemistry/software/SOURCES/C/IR-spectrum/
    README
    spectrum.c

    If you have any questions about the program, please contact
me at the address below.

- Paul Soper

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Paul Soper                        All the usual disclaimers apply
DuPont Central Research             [email-masked]  
P.O. Box 80328                                 Tel (302)-695-1757  
Wilmington, DE 19880-0328                      FAX (302)-695-2112  
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