[CHM 330] Interesting Bug
Andrew J. Pounds
pounds_aj at mercer.edu
Thu Nov 20 08:14:58 EST 2025
If while you are using my program to search for eigenvalues you get a
"double" as in the following picture.
Don't worry. This is due to the small stepsize I used when searching
for eigenvalues to graph them. The good news is that, using this
example, you know you have an odd parity eigenvalue on the domain
[0.75,0.80]. If you use those values and the other part of the program
to actually locate the eigenvalue it will return the correct alpha value.
--
*/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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