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

Vladimir Rybkin rybk... at gmail.com
Mon Jul 31 13:39:43 CEST 2017


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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