[CP2K:9715] ADMM basis for Fe

S Ling lingsa... at gmail.com
Wed Nov 22 17:23:03 CET 2017


Hi Tobias,

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.

SL



On 22 November 2017 at 16:12, Tobias Binninger <t... at zurich.ibm.com> wrote:

> Hello,
>
> does anybody have experience with hybrid functional computations with Fe
> using ADMM, so which ADMM basis is suitable for Fe?
>
> Best regards,
> Tobias
>
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