[CP2K-user] [CP2K:22149] Choice of RI basis set fo RPA calculation of argon dimer

[Riccardo Pezzetta]

Dear CP2K community,
I am trying to calculate the binding energy of the argon dimer using RPA. I 
used the basis set TZV2P-MOLOPT-PBE-GTH-q8 from the file BASIS_MOLOPT_UZH 
with auxiliary basis set RI_85_7_6_5_5_0_0_0_8.0e-08 from the 
file BASIS_RI_MOLOPT:
BASIS_SET TZV2P-MOLOPT-PBE-GTH-q8
BASIS_SET RI_AUX RI_85_7_6_5_5_0_0_0_8.0e-08

With this basis I get -17.9 meV as binding energy. Then I tried to remove 
RI_AUX in front of the auxiliary basis set:
BASIS_SET TZV2P-MOLOPT-PBE-GTH-q8
BASIS_SET RI_85_7_6_5_5_0_0_0_8.0e-08

With these parameters i read in the output file:
Orbital Basis Set                  RI_85_7_6_5_5_0_0_0_8.0e-08TZV2P-MOLOPT-
and
RI Auxiliary Basis Set             Ar-RI-AUX-RI_85_7_6_5_5_0_0_0_8.0e-08TZV

It seems that the program mixes the two basis sets, but I don't know how. 
The result is -10.6 meV which is closer to the experimental value (which is 
-12.3 meV) than the result I obtained writing RI_AUX in front of the 
auxiliary basis set. Could anyone explain me what happens with this basis 
mixing and tell me if the result based in this parameters is reliable? I 
have attached to this message the input and output files.
Thank you in advance.
Kind regards,

Riccardo Pezzetta

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