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

[pavan kumar behara]

I am sorry, I didn't get you. I'm still puzzled about the convergence to a 
different value in case of a single atom.  

On Tuesday, June 25, 2019 at 3:39:05 PM UTC-4, Matt W wrote:
>
> 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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