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Hi Sigbjørn,
I will add to Frederick's answer concerning the HFX part of your
calculations. RI-HFX is only more performant for molecules and
medium size solid state systems. For water, my experience has
shown that using the initial 4-center implementation is always
faster, especially if ADMM is also used.
Best,
Augustin
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Yes, they should be up to date. You can also find ADMM-PBE0 bulk
water inputs for 4-center and RI-HFX in
https://archive.materialscloud.org/record/2023.50, path:
RI_HFX/method_scaling
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