From bouyer@ext.jussieu.fr  Fri Apr 28 10:16:23 1995
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Date: Fri, 28 Apr 1995 16:20:45 +0100
To: chemistry@ccl.net
From: bouyer@ext.jussieu.fr (Frederic BOUYER)
Subject: CCL : frequency problems on DMol


Dear Netters,

Since DMol(DFT software form Biosym, version 2.36) calculates 3N-6
frequencies, it dos not match for linear molecules (there are 3N-5
frequencies).
Is there a possibility to evaluate the last frequency?
Is it a degenerated frequency which is lacking? In this case, which one?

Thank you in advance for your comments.

Frederic Bouyer
Lab. Electrochimie, ENSCP, Paris-France
bouyer@ext.jussieu.fr
http://alcyone.enscp.jussieu.fr/