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

[alejandro martinez]

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 (
cp... 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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