[CP2K:9715] ADMM basis for Fe
lingsa... at gmail.com
Wed Nov 22 16:23:03 UTC 2017
There are a range of ADMM basis sets of different qualities for Fe in
the BASIS_ADMM_MOLOPT file. You should check the convergence of your target
property with respect to the qualities of primary and ADMM basis sets. As a
rule of thumb, Fe/FIT10 is of similar quality to O/FIT3, and Fe/FIT11 is of
similar quality to O/pFIT3. There are also contracted ADMM basis sets
(cFIT??) which may save some computational cost.
On 22 November 2017 at 16:12, Tobias Binninger <t... at zurich.ibm.com> wrote:
> does anybody have experience with hybrid functional computations with Fe
> using ADMM, so which ADMM basis is suitable for Fe?
> Best regards,
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, 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 https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user