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Basis testing

lbasurto's picture
Submitted by lbasurto on Tue, 10/29/2013 - 15:36

We have conducted a test of running NRLMOL with different basis sets to comapre against Gaussian for a series of atoms, differences wher found, here are the energies using basis STO-3G.
We looked at Vanadium to account for the difference.
We tried refining the mesh, it did not work.
We compared the two basis sets used (the were the same).
So the difference in the calculation lies elsewhere.

attachment: 
PDF icon results_STO-3G.pdf