Subject: free program to convert stick spectrum to gaussians or lorentzians

From: Karl Irikura <[email-masked]>
Date: Tue, 25 Jun 1996 09:21:30 -0400

This small program is intended to convert the "stick" spectra produced by
computational methods into synthetic spectra with realistic linewidths.  No
graphics is produced, just a file of (x,y) points that must be plotted using
some other means.  A sample input file is included in the zip file SYNSPEC.

Interactive user input is
  1.  The desired peakshape (0=gaussian, 1=lorentzian)
  2.  The linewidth (in whatever units are used in SYNSPEC.INP)
  3.  The energy (or wavelength) range to calculate in the simulated spectrum
  4.  The desired interval between successive points

The program has been upload to CCL in the directory
/pub/chemistry/software/MS-DOS/synthetic-spectrum

i.e., you can retrieve it as:
 ftp://www.ccl.net/pub/chemistry/software/MS-DOS/synthetic-spectrum
or
 gopher://www.ccl.net:73/11/software/MS-DOS/synthetic-spectrum
or get there view CCL Web page:
   http://www.ccl.net/chemisty.html

Thanks to Jan L. for his help!

Karl I.
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Dr. Karl K. Irikura
Physical and Chemical Properties Division
National Institute of Standards and Technology
Gaithersburg, MD  20899
voice: 301-975-2510	fax: 301-975-3670
e-mail: [email-masked]
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