Subject: CCL : frequency problems on DMol

From: [email-masked] (Frederic BOUYER)
Date: Fri, 28 Apr 1995 16:20:45 +0100

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
[email-masked]
http://alcyone.enscp.jussieu.fr/