[CP2K-user] Energy calculation using CP2K vs Gaussian

[Ramanish Singh]

Thanks Fabian!



On Friday, May 29, 2020 at 9:15:50 AM UTC-5, Fabian Ducry wrote:
>
> Dear Ramanish,
>
> I don't know what you consider very long, on my machine it takes less than 
> 30 seconds on 4 cpus. But CP2K is not optimized to handle small molecules, 
> see e.g. the 2nd post in this recent discussion: 
> https://groups.google.com/forum/#!searchin/cp2k/gaussian|sort:date/cp2k/iDsVrvMyFBA/zTdEDUK5AQAJ
>
> To improve your input file you can add this section to DFT%SCF
> &OUTER_SCF
>   MAX_SCF 10
>   EPS_SCF 1.0E-7
> &END OUTER_SCF
>
> and change 
>
> DFT%SCF%MAX_SCF to 30
>
> Best,
> Fabian
>
>
>
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