[CP2K-user] [CP2K:12550] Re: M06-2X DFT functional

[Mark Forster]

Frederick

Is there an example input file for (say) water or a small organic molecule?
As an inexperienced user I need something that runs 'out of the box' as a
starting point.

Mark

On Wed, Nov 27, 2019 at 1:14 PM 'Frederick Stein' via cp2k <
cp... at googlegroups.com> wrote:

> Hi,
>
> It seems, there is no XC_HYB_MGGA_XC_M06_2X keyword in 4.3.4. Instead, you
> need XC_HYB_MGGA_X_M06_2X and XC_MGGA_XC_M06_2X (+HF section). This
> combination runs on my machine with the development version. I will update
> the link with the list of available functionals in our manual.
>
> Best,
>
> Frederick
>>
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