[CP2K-user] How to NOT correlate core electrons when doing MP2

[Frederick Stein]

Dear Kristina,

It is not directly possible to carry out MP2 calculations without 
correlating all electrons. You can only carry out a GAPW calculation with a 
pseudopotential.

Best,
Frederick

Kristina H schrieb am Dienstag, 11. Mai 2021 um 17:04:17 UTC+2:

> Dear CP2K group,
>
> I am doing some GAPW MP2 calculations on a single water molecule to 
> familiarize myself with CP2K. I am wondering if there is a way to NOT 
> correlate the O(1s) electrons when doing MP2. I have looked through the 
> online manual (v8.1) and was not able to find a keyword for that.
>
> Thank you for the help!
>
> Kristina
>
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