[Ifeffit] linear combination fitting

[Scott Calvin]

Hi Dave,

Absolutely. Just make a FEFF calculation for each, and then put a  
variable in the S02 field of the paths to weight the two possibilities.

Slightly more explicitly:

guess 	FracBridge			=	0.5
def		FracOneOxOneAcid	=	1 - FracBridge

Then in the paths associated with the FEFF calculation for the  
bridging ligands, make S02

amp * FracBridge

and in the other FEFF calculation, make S02

amp * FracOneOxOneAcid

--Scott Calvin
Sarah Lawrence College

On Jul 9, 2008, at 3:37 PM, heavy Deez wrote:

> Hi All
>
> I have a metal that (i think) has two briding oxo ligands.  When I  
> add an lewis acid it looks as though some fraction of the bridging  
> oxo ligands are accepting the acid.  Using artemis (I'm using the  
> windows version) can I have two models (A: a metal with two briding  
> oxos and B: a metal with one oxygen path and one lewis acid path)  
> and try to fit a combination of those two models to the data?
>
> Dave
>