[Ifeffit] Debye-Waller factors for metal oxides ?

TAO,Ye yetao at chem.uga.edu
Wed Feb 9 10:25:10 CST 2005


Dr.Rehr mentioned the calculation of DWs using spring constants with the
equation-of-motion method(EM) and the recursion method(RM). I wonder if
these two methods can be incorporated into ifeffit like Debye and Enstein
model. I use EM to calculate the DWs for metal complex molecules, and they
work pretty well for a preliminary analysis, but I have to input the
calculated DW factors into Artemis one by one manually :-(

Ye
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