about Hg2+ and Cd2+ cations in water

Matthias Krack matthia... at psi.ch
Wed Oct 20 11:06:50 CEST 2010


Hi Liu,

On Oct 20, 9:59 am, Liu <xiand... at gmail.com> wrote:
> Hi colleagues,
>
> I want to look at the heavy metal cations such as Hg2+, Cd2+ in solutions.
> I found GTH-PBE-q12 for Hg and GTH-PBE-q12 in GTH_POTENTIALS.
> Are these potentials suitable ?

Yes, they should be suitable.

> And, there are no basis_sets for these elements in BASIS_SET file. I found
> those in BASIS_MOLOPT file. Are the errors in MOLOPT format significant for
> these elements ?

Which errors?

Matthias


>
> Any suggestions are appreciated.
>
> Thanks!
> XiandongLiu


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