 | Calculation of IR Spectra
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CAChe allows the calculation of IR spectra for organic and a limited number of inorganic compounds utilizing the MOPAC calculational routines AM1 and PM3 (See the CAChe Manual for a listing of elements usable with MOPAC). In this tutorial, the IR spectrum of carbon dioxide will be calculated.
Begin the
IR Tutorial.
This is a series of molecular modeling tutorials developed by
Karen J. Brewer
for use in the Chemistry Department at Virginia Tech to assist students with
utilization of the CAChe molecular modeling package version 3.9 on a SGI
workstation using IBM clients Satellite for Windows 95 version 3.0.
This page is maintained by
Karen J. Brewer