Inquiry Regarding Core-Level Shift Calculation

[Jessie wang]

Dear all,

I am aiming to perform core-level shift calculations using an all-electron basis and require consideration of spin-orbit coupling to accurately determine the core-level shift of split orbitals, such as when the 2P orbital splits into 2P1/2 and 2P3/2. I hope to get a comparable data with the experimental XPS data. Does CP2K support this functionality, or are there alternative methods using CP2K in combination with external packages?

If there is an example demonstrating core-level shift calculations using CP2K, could you please kindly direct me to the location of that example within the CP2K package?

Is there any other alternative way to do above calculation if CP2K does not support the functionality yet?

Thank you. Any information you could provide would be greatly appreciated.

Best,

Jessie

[Augustin Bussy]

Hi Jessie,

you can checkout the

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[Augustin Bussy]

Hi Jessie,

Apologies for my first message that was cut short. You can checkout the GW2X method implemented in CP2K, and described here (https://doi.org/10.1063/5.0058124). It can be used to calculate core IPs of 2p states, including SOC.

You can find a few examples in the regtests: /tests/QS-regtest-gw2x. In particular, checkout the SiH4 calculations.

Best,

Augustin

On 3/4/24 08:21, Jessie wang wrote: