Hi,<br>I want to estimate the influence of every shell in XANES simulations like Bruce Ravel shown in the publication: &quot;A practical introduction to multiple scattering theory&quot;<br>I always done simulations until the system is converged, so now I have a doubt, should I increse the SCF until convergence and add new shells in FMS to repeat this kind of results?<br>
Thanks in advance, euG<br>