[CHM 331] Computational Capsule

[Andrew J. Pounds]

I think that must be a typo --- B88 is the method specification for 
another quantum chemistry program (not Gaussian)

Set the method to B3LYP (A DFT Method) with a DGDZVP basis set.

A PES is a Potential Energy Surface (like you have already plotted for 
dichloroethane).



On 10/29/2012 06:57 PM, wrote:
> Dr. Pounds,
>
> For the 4th capsule, in part 2, it asks about PES using B88-LYP/DZVP. 
>  What is PES and is the basis set a typo?
>
> Thanks,
>


-- 
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

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