[CP2K-user] [CP2K:12544] Re: M06-2X DFT functional

[Travis]

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 <javascript:>) 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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>>
>
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