[CP2K-user] difference in HF energies between cp2k and gamess

[pavan kumar behara]

Hello CP2K developers,

I am using CP2K-6.1 and performed HF energy calculations for a Zinc atom 
and a Zinc cation (Zn+) using GAPW method with an all electron basis. I 
used RHF for Zinc atom and UHF for the cation. When I use the same basis 
set and do the same HF calculation with Gamess package (using spherical 
harmonics), I observed energy differences of the order of 1E-04 in neutral 
Zinc atom and 1E-02 in the cation with CP2K. Can anyone please explain why 
I encounter such a huge difference in energies?

Total Energy [a.u.] 
   Zinc atom (RHF)    Zinc cation (UHF) 
CP2K -1777.4132704603 -1777.1684587898 
GAMESS -1777.4131494803 -1777.1301231505 
difference       0.0001209800  
      0.0383356393 

I attached all the inputs and outputs for cp2k as well as gamess for your 
reference. 

Thank you very much for your time, any help is appreciated.


Best regards,
Pavan.
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