[CP2K:4856] Re: How many DFT functionals are available in CP2K?
huan... at mail.huji.ac.il
Sun Dec 15 16:26:26 CET 2013
Thanks a lot.
On Sun, Dec 15, 2013 at 2:25 PM, Michael Banck <mba... at gmx.net> wrote:
> 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.
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