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

[Zongtang Fang]

Dear Grant,

oops, I think i just found them from EMSL BSE.

A different name (RI)  is given instead of MP2 Fitting for the other
elements.

Thanks again.


Best.

Zongtang




On Thu, Oct 6, 2016 at 11:31 AM, Zongtang Fang <zfang at crimson.ua.edu> wrote:

> 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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