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Figure 12
Sample input file for calculations of DW factors using a combination of NWChem and the DMDW module in FEFF. The input declares the list of targets, the structure of the molecule, the basis set for the NWChem calculations, and the parameters for the DMDW section.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 26| Part 5| September 2019| Pages 1694-1704
https://doi.org/10.1107/S1600577519007495
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