[CHM 331] Rigid Scan Example

[Andrew J. Pounds]

As I mentioned in class, it might be easier for you to complete you 
homework by doing a rigid scan of the peroxide potential.

On the class website there is an example  (in the EXAMPLES section ) of 
a rigid scan .gjf file that we used for dichloroethane dihedral angle.  
If you cannot figure out how to set up your gaussian file for peroxide 
(MUCH SIMPLER) for a rigid scan, I will provide you with my copy -- but 
it will cost you five homework points.

One word of caution.  I would encourage you do a peroxide optimization 
first and then use the optimized coordinates for everything in you scan 
file (except the bond length over which you are scanning).

Here is another page that might be helpful:

http://wanglab.bu.edu/g03guide/G03Guide/www.gaussian.com/g_ur/k_scan.htm

-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627