[Ifeffit] High SO2
newville at cars.uchicago.edu
Fri Apr 10 14:03:41 CDT 2009
Sorry, I'm a little bit confused about what you are recommending for
and against. Earlier today you said
Well, I do know that many people do it that way, so it's not
"wrong." But there are a number of problems with it:
By doing that [not fitting the 1st shell with the 2nd], you're then
distorting the fit to the next shell.
Maybe someone who uses this strategy should speak up for it; I'd
like to understand what the advantages are.
When Jeremy responded, you asked him again what was the advantage of
fixing the first shell while fitting the second shell.
I read this (past and present form of "read") to mean that you do not
approve of this approach. I do not see qualifications about what sorts
of spectra you apply these rules to or mentions of special cases But
you were eager to hear other opinions because clearly many people use
this "problematic" approach......
Now you are saying that you sometimes do fit the 1st shell separately
from the 2nd. Strange. It seems like you may have been
deliberately provocative in order to get a response, or perhaps there
is something else you are trying to get at?
Could you please explain what you are recommending?
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