[CHM 330] Project Question

[Andrew J. Pounds]

Good question.  I mentioned "confirming" the eigenvalues so that you 
would have some confidence in using my program to find find the 
eigenvalues.  What I suggest you do is create the plot (selection 1) for 
either the even or odd parity functions and then, with the plot on the 
screen, try to pick values that bound the roots (the red diamonds).   
The root finding algorithm  (selection 2) will then find the actual 
roots (alpha values) accurate to several decimal places.  If you can 
recreate the values from the project description document example table, 
then you clearly know how to use the program to produce the results for 
the potential well data I sent you.

It's a two step process -- use the plot to figure out where the 
eigenvalues are and then use the solver mechanism to get the accurate 
value.      In the event that it is hard to determine the values to 
bound eigenvalue for the solver mechanism, you can change the scale of 
the x-axis to zero in on points.


Stating that you verified you could reproduce "standards" is a perfectly 
legitimate way to demonstrate that your scientific method is working!



On 11/20/23 18:38, wrote:
> Hi Dr. Pounds,
>
> I was wondering if is there a specific way that you want us to confirm 
> our Eigenvalues. I was just checking to make sure that the alpha 
> values that I got matched up where the diamond markers on the graph 
> and that the values were reasonable compared to the Example table. 
> Would this be a sufficient explanation for me to include?
>
> Thank you,
>
>

-- 
*/Andrew J. Pounds, Ph.D./*
/Professor of Chemistry and Computer Science/
/Director of the Computational Science Program/
/Mercer University, Macon, GA 31207 (478) 301-5627/
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