[CP2K-user] [CP2K:12548] Re: M06-2X DFT functional

[Mohammad Alaraby]

Hi all,

Thanks Frederick for the useful tips.

I am failing to use M06-2X with any of the keywords you specified. I am
using CP2K version 7.0 (Development Version).

With XC_HYB_MGGA_XC_M06_2X or the X or C alone, it doesn't recognize the
functional. [wrong functional name]

any hints?

Regards,
Mohammad

On Tue, Nov 26, 2019 at 5:36 PM Travis <polla... at gmail.com> wrote:

> Hi,
>
> M06L is a local functional, there is no HF contribution. Just set the
> LIBXC section.
>
> -T
>
>
> On Tuesday, November 26, 2019 at 12:27:20 PM UTC-4, alejandro martinez
> wrote:
>>
>> Thank you very much for the information, do you have an example where the
>> HF section is added to the input file?
>>
>> El mar., 26 de nov. de 2019 a la(s) 04:35, 'Frederick Stein' via cp2k (
>> c... at googlegroups.com) escribió:
>>
>>> Hi,
>>>
>>> Then you have to use the appropriate Libxc functional, look for the
>>> original paper (or in the Libxc source code) for the Hartree-Fock fraction
>>> and adjust the Hartree-Fock section accordingly. Unfortunately, CP2K does
>>> not ask Libxc explicitly for the parameters of the Hartree-Fock section.
>>> Thus, you have to provide the Hartree-Fock section yourself.
>>>
>>> Best,
>>>
>>> Frederick
>>>
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-- 
Mohammad Salem,
+1(587)-708-4501
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