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IR Spectrum


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  • From: timothy.french@yale.edu
  • To: forum@abinit.org
  • Subject: IR Spectrum
  • Date: Thu, 24 Jun 2004 16:13:45 +0200

Hello all
I am a PhD student in chemistry attempting to use ABINIT to generate
calculated IR spectra of crystalline materials. I can get the phonon
frequencies (a la tutorial 5.5), but is there any way to get their IR
intensities? For anyone familiar with Gaussian, I am basically looking for
the output of an "freq" calculation--something with which a stick spectrum
can be created. Would the "anaddb" utility help with that? I've searched
through all of the documentation on the website (tutorials, help file, "new
user guide", past posts on this site, etc.), but to no avail. Any help or
leads in the right direction would be greatly appreciated.
Thanks in advance
-Tim


  • IR Spectrum, timothy . french, 06/24/2004

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