[CP2K-user] [CP2K:20841] RPA+rSE with gradients

[Benjamin Shi]

Dear CP2K forum,

My understanding is that RPA+rSE does not have gradients currently 
available. I was wondering whether in a standard RPA calculation, it would 
be possible to output the gradients from the EXX component of RPA (or do it 
in a separate calculation), such that I can subtract these EXX gradients 
from the total RPA gradients and add in HF gradients to get an effective 
RPA+rSE with gradients.

Best wishes,
Benjamin

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