Subject: Simulating IR spectra w/ MOPAC

From: "Hr Dr. S. Shapiro" <[email-masked]>
Date: Fri, 28 Jun 1996 17:28:23 +0100 (MET)

Dear Colleagues;

     I am given to understand it is possible to simulate or approximate
and IR spectrum using output obtainable from the programme MOPAC.  I would
like to very roughly predict some peaks in IR spectra of some compounds of
interest.  Can anyone provide me with step-by-step instructions on how to go
about simulating an IR spectrum using MOPAC?  I have considerable experience
with MOPAC for other calculations, but not for IR simulation.

     Thanks in advance to all responders.

Sincerely,

(Dr.) S. Shapiro
Institut fuer orale Mikrobiologie und allgemeine Immunologie
Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich
Plattenstrasse 11
Postfach
CH-8028 Zuerich 7
Switzerland

Internet: [email-masked]
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