Subject: IR-Range Vibrational frequency calculations

From: D Turner <[email-masked]>
Date: Fri, 12 Apr 1996 16:29:38 +0100 (BST)

Hello

I trying to find out general opinion as to which molecular mechanics/
force-field software provides the most reliable IR-range vibrational
frequencies. I am interested in MM-based methods since I am looking
to do rapid calculations on sets of small organic molecules, as typically
encountered in pharmaceutical/agrochemical applications. I am NOT
interested in proteins, polyscaccharides or other large polymers.

Due to the nature of the application (QSAR studies) I am more concerned with
relative rather than absolute accuracy of the calculated frequencies.

Thus far MM3(94) has been suggested to me.

Thanks in advance for any help

Dave Turner
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