[CP2K:4856] Re: How many DFT functionals are available in CP2K?

[Huan Wang]

Thanks a lot.


On Sun, Dec 15, 2013 at 2:25 PM, Michael Banck <mba... at gmx.net> wrote:

> Hi,
>
> On Sun, Dec 15, 2013 at 01:50:16PM +0200, Huan Wang wrote:
> > Thanks for your reply. Is that means the functional which do not have
> > keywords could not use directly and needs to compile?
>
> Two comments:
>
> 1. Check the regtests, a lot of functionals are composite and need a
> more eleborate definition, but can be expressed in the input (like
> hybrid/double-hybrid functions).
>
> 2. You can use LibXC and access (most of) its functionals, there are
> also examples in the regtests for this.
>
>
> Michael
>
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