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

[Matt W]

I'd think you've converged (?) to different electronic states.

On Tuesday, June 25, 2019 at 7:57:35 PM UTC+1, pavan kumar behara wrote:
>
> 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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