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October 2013

The Electronic Structure Lab in the Texas section APS in Brownsville

admin's picture
Submitted by admin on Tue, 10/22/2013 - 13:43

Luis Basurto,Carlos Diaz, Amanda Garnica and Marina Paggen attended the Texas section APS meeting in Brownsville Tx, from Oct. 10 to 12.
http://www.txstate.edu/physics/TSAPS/
An oral presentation was given by Luis.
With poster presentations by Marina, Carlos and Amanda.

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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.