For O, I will suggest using a 1/2 hole in the O 1K core state. A tricky problem (which I do not have a full answer for) is what spin to use for the core hole, and also the best method to avoid changes of spin-state (e.g. runfsm).
On Sun, Nov 17, 2019 at 9:04 AM 丁一凡 <yfding0...@foxmail.com> wrote: > Respected Prof. Marks, > > Thanks for your so quick reply! This method may not be suitable for me. > My TEM experiment data are core-loss spectra (O K EELS). I want to simulate > EELS that is consistent with the experiment, but I have not done it so far > (perhaps because of charge transfer). I have downloaded the PRM paper and > am reading them. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JttOKIjEf1VP7WGsNCrpm3QfckiTsQq3JOL8gc0egSo&s=i1y2BFTuGNNaRSmD-juF4f-1gq4i15xJknjbQXlVBrU&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JttOKIjEf1VP7WGsNCrpm3QfckiTsQq3JOL8gc0egSo&s=-M5Rb-AP_RK4gu9tX1DNo0ZriKIsnDfXs-30relocA0&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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