[CP2K-user] [CP2K:20773] Re: MP2 atomic energy

[Niamh O'Neill]

Thank you very much for pointing this out Frederick, it works perfectly now!
Best,
-Niamh

On Monday 14 October 2024 at 22:28:36 UTC+1 Frederick Stein wrote:

> Dear Niamh,
> This is a bug which was fixed with version 2024.2  (see 
> https://github.com/cp2k/cp2k/commit/b19582577794ce6d375e9544ab82269d114d84ee
> ).
> Best,
> Frederick
>
> Niamh O'Neill schrieb am Montag, 14. Oktober 2024 um 19:32:13 UTC+2:
>
>> Dear CP2K developers,
>>
>> I am having issues trying to compute the atomic energy of carbon with MP2 
>> and get the error attached below (slurm-6136536.out).
>> I attach below the MP2 output (MP2.out), MP2 error (slurm-6136536.out), 
>> MP2 input file (MP2.inp), initial configuration (init.xyz), the PBE 
>> restart file (PBE-TZ-RESTART.wfn) and the basis set file (BASIS).
>>
>> Thank you in advance for any help you can give.
>> Best wishes,
>> -Niamh
>>
>

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