about Hg2+ and Cd2+ cations in water

Matthias Krack matthia... at psi.ch
Wed Oct 20 17:28:03 CEST 2010


Hi,

don't worry too much about the "SR" label. I would say the DZVP-MOLOPT-
SR-GTH basis set is not particularly short-ranged. Just check the BSSE
for a small test system, preferably representative for your
application, and then decide if you are pleased with the accuracy.

Matthias

On Oct 20, 3:17 pm, Liu <xiand... at gmail.com> wrote:
> Hi,
>
> Thanks for the reply.
>
> As described in the file, "These are the  SZV-MOLOPT-SR-GTH and
> DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic
> table". I was worried about the bigger BSSE. Are there more accurate
> basis-sets ?
>
> thanks,
> XiandongLiu
>
> 2010/10/20 Matthias Krack <matthia... at psi.ch>
>
> > 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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