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I am trying to calculate the XPS spectra using the ICORELEVEL method in VASP, both using initial and final state approaches, for C1s and F1s electrons. My systems are single molecules. However, my results are too off to be of any use. First, is this approach correct for molecular systems (I have seen this previously being used for bulk systems)?

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  • $\begingroup$ You can check the VASP documentation: vasp.at/wiki/index.php/ICORELEVEL, the method should apply a supercell $\endgroup$ Nov 9, 2023 at 13:29
  • $\begingroup$ I believe for a molecule it doesn't matter as the periodic images should be sufficiently separated to begin with? $\endgroup$ Nov 10, 2023 at 13:03

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