[CP2K-user] [CP2K:19989] Inquiry Regarding Core-Level Shift Calculation

[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:
> 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
>
>
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