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I need to generate the XANES region spectra of the Pt L3 edge of a theoretical Pt6 crystal with adsorbed atoms/molecules, such as $\ce{Pt(H^*), Pt(O^*), Pt(OH^*),Pt(CO^*)}$. It is for generating theoretical reference XANES spectra as described in this paper.

However, based on what I have read, I would need the FEFF8 code but I only have access to FEFF8-lite (free version, limited to EXAFS analysis) and the Demeter package which is for analysis of experimental data, if I'm not mistaken. Is there an alternative software (free) or method to generate or calculate a theoretical XANES spectra?

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    $\begingroup$ +1 and welcome to our new community! Thank you so much for contributing your question here and we hope to see much more of you in the future! Please see the edit I made, which added ChemJax for your element symbols, and I'd like you to try to add ChemJax for anything remaining where it may apply! $\endgroup$
    – Nike Dattani - No Free Time
    Commented Dec 29, 2021 at 3:10

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The OLCAO program can calculate XANES and it is open source.

https://iopscience.iop.org/article/10.1088/0953-8984/21/10/104202 https://www.sciencedirect.com/science/article/abs/pii/S0921509306000189

https://github.com/UMKC-CPG/olcao

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  • $\begingroup$ Can you elaborate on this answer a bit more? Have you used this program and/or are you involved in its development? Is this a program designed for XANES or does this just happen to be a feature of the method? What is the OLCAO method and how (briefly) is it used in the cited paper? $\endgroup$
    – Tyberius ♦
    Commented Jun 3, 2022 at 13:44

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