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Figure 7
Sample input file for calculations of AIMD-averaged X-ray spectra using NWChem. The input declares the target, the structure of the molecule, the temperature for the MD, and the parameters for the XAS calculation.

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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