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

Huan Wang 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:

> 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
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/Geq2kPcjg6c/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131215/4f6d0aee/attachment.html>


More information about the CP2K-user mailing list