[CP2K-user] [CP2K:20493] Re: RPA and MP2 electron density not printing as expected

[Frederick Stein]

Dear Niamh,
Good catch, apparently, noone was ever interested into this feature. I am 
preparing a bug fix which should still be part of the next release.
Apart from that, I have some recommendations:
- Remove the RI section in WF_CORRELATION: Application of an RI metric 
different from the default is not useful in 99.9 % of RI-MP2 and 
quartically-scaling RI-RPA setups. There is not only any performance 
benefit but it also reduces the accuracy.
- Are you sure about the large number of quadrature points in case of 
RI-RPA? With a minimax quadrature rule, you will need only 6-8 points.
Best,
Frederick

Niamh O'Neill schrieb am Mittwoch, 24. Juli 2024 um 19:51:22 UTC+2:

> Dear CP2K developers,
>
> I have been using the attached input files for RPA and MP2 to calculate 
> the electron density (+ Mulliken and Hirshfeld charges) on my system. 
> However, it seems to print the same electron density as Hartree-Fock (MP2) 
> and PBE (RPA). 
>
> Could you please advise me how to adapt the input to print the RPA and MP2 
> densities.
>
> Thank you in advance for your help.
>
> Best wishes,
>
> -Niamh
>

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