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I have a question regarding the CLSs calculations. What experimentalists needs is the shift compared to the free atom and compared to the Au atom inside bulk. A calculation of the surface CLS would also be useful for checking the accuracy of the calculations, cause this is well known from experiment. So what is need is not the shift upon removal of an electron but the shift upon adsorption in the various configurations with the lowest energy.
Unfortunately, results obtained with the initial state (ICORELEVEL=1) does not agree with with experimental data. Any suggestions and tips?
Thanks in advance!

the energies of eigenvalues are not absolute energies, so you cannot simply compare energy levels of 2 different calculations.
please do full core-level shift calculations including the final states as well (ICORELEVEL=2 , CLL, CLN, CLT, CLZ) and check the differences of the CLSs for Au atoms at the surface and in the bulk, respectively