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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. |
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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. |