10 Apr
2009
10 Apr
'09
8:55 p.m.
Scott, I read Abhijeets's But what I know about fitting is that we have to first fit the first shell and then keeping the first shell parameter constant , we go for the next shell and Jeremy's I typically perform the fitting as you suggest, at least in complicated systems, one shell at a time. to mean they fit one shell at a time, that is: when the second shell is being fitted, the first is not and the fit R-range is changed for the 2nd shell fit to not include (most of) the first shell. As you say, there is very little value in having the R-range include the first shell if you're not actually adjusting parameters that affect that part of the spectrum. --Matt