Basic tutorial for all-electron calculations (HF, MP2, ...)

Christian Leitold christia... at gmail.com
Mon Jul 31 19:45:33 CEST 2017


Hi Vladimir,

Thanks a lot, I will definitely have a look at these documents!

Best,
Christian

On Monday, July 31, 2017 at 4:39:43 AM UTC-7, Vladimir Rybkin wrote:
>
> Dear Christian,
>
> I have added my MP2/RPA tutorial, which includes input files on the page 
> of the passed User Tutorial 2017.
> https://www.cp2k.org/events:2017_user_tutorial:about#th_july_9am_-_5pm
>
> You can find more examples - HF and MP2/RPA - in the exercises:
> https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:index
>
> Yours,
>
> Vladimir
>
>
>
> суббота, 22 июля 2017 г., 1:42:33 UTC+2 пользователь Christian Leitold 
> написал:
>>
>> Hi,
>>
>> I am new in the field of electronic calculations, and I am looking for 
>> some basic tutorials. In particular, right now I am interested in doing HF 
>> and MP2 calculations for simple molecules in the gas phase, no PBCs, and no 
>> DFT. The tutorials I could find so far look really good, but I could only 
>> find them for DFT calculations. Could you maybe point me to some examples 
>> of Hartree-Fock-only calculations?
>>
>> Thanks,
>> Christian
>>
>
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