[molpro-user] Au UCCSD(T)-F12

[Zongtang Fang]

Dear Grant,

Thanks a lot for your suggestion.

While, for some reason, neither of those two sites give the
aug-cc-pVQZ-PP/MP2Fit
auxiliary basis set for Au.

Is there any where I can find it ?


Best.

Zongtang




On Thu, Oct 6, 2016 at 6:47 AM, Grant Hill <grant.hill at sheffield.ac.uk>
wrote:

> Dear Zongtang,
>
> This is neither a bug or something particularly wrong with your input. If
> you look at the aug-cc-pVQZ-PP/MP2Fit auxiliary set on either the EMSL
> basis set exchange or in Turbomole’s online basis set library you will see
> that they contain k-type functions. These are not presently supported in
> Molpro.
>
> What you can try is to simply remove the k-type functions and retain the
> rest of the auxiliary set. This will lead to substantial density fitting
> errors in the absolute correlation energy. But, these errors _tend_ to
> cancel for relative energies - see Hill and Peterson, J. Chem. Theory
> Comput. 8, 518 (2012).
>
> Users should be aware of this potential problem, rather than running the
> calculation without realising what is happening. Hence, truncated auxiliary
> basis sets were not placed into the Molpro library. As I mentioned above,
> the calculation can be easily run by downloading the auxiliary basis and
> manually inserting it into your input file.
>
> Best wishes,
> Grant
>
>
>
>
>
> > On 5 Oct 2016, at 18:04, Zongtang Fang <zfang at crimson.ua.edu> wrote:
> >
> > Hello,
> >
> > I am trying to do ccsd(t)-f12 for Au atom at the QZ level with molpro
> 2015.
> >
> > I got an error message:
> >
> >
> > " Basis set DEF2-QZVPP/JKFIT generated.   Number of basis functions:
>  247
> >  Basis set AVQZ-PP/OPTRI generated.      Number of basis functions:   206
> >  Cannot find default basis AVQZ-PP for atom Au
> >  Type=FIT
> >  Context=MP2FIT"
> >
> >
> > Seems like MP2FIT generation messed up.
> >
> > I do not have problem with aD and aT.
> >
> > Is this a bug or something wrong with my input ?
> >
> > Thanks.
> >
> > Zongtang
> >
> >
> >
> >
> >
> > My input:
> >
> >
> > ***,Cu, Doublet,
> >
> >  geomtyp=xyz
> >  geometry={
> >  1
> >  in angstroms
> >    Au     0.000000    0.000000    0.000000
> >  }
> >
> >  basis=avqz-pp
> >
> >  {hf;occ,4,1,1,1,1,1,1,0;closed,3,1,1,1,1,1,1,0;wf,19,1,1;}
> >  {uccsd(t)-f12,ri_basis=avqz-pp/optri,df_basis=avqz-pp;}
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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