[CP2K-user] [CP2K:16287] RI basis optimization

[Wan-Lu Li]

Dear CP2K users,

I have two questions concerning RPA calculations.

1) Can RPA method implemented in CP2K be used in open-shell systems?
2) In my case, I have iron atom which doesn't have the existing RI basis
file, so I have to optimize it (firstly I tried to use Ahlrichs-VTZ as the
primary basis). Here is my input file, but the convergence behavior looks
very strange for single Fe atom (without any energy change). Does anyone
have experience with that? Thanks!

Wanlu

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