3 Dec
2009
3 Dec
'09
8:17 p.m.
Hi, I want to estimate the influence of every shell in XANES simulations like Bruce Ravel shown in the publication: "A practical introduction to multiple scattering theory" 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? Thanks in advance, euG
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Eugenio Otal