[CP2K:2884] Re: about Hg2+ and Cd2+ cations in water

Liu xiand... at gmail.com
Wed Oct 20 15:17:30 CEST 2010


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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com <cp2k%2Bun... at googlegroups.com>.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20101020/260517eb/attachment.html>


More information about the CP2K-user mailing list