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

alejandro martinez alejo... at gmail.com
Tue Nov 26 16:26:44 UTC 2019


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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