All-Electron calculation for Gold
Just Got Here
9:59:37 AM PDT - Tue, Mar 18th 2014
Hi,

I want to do an all-electron DFT calculation for Gold-clusters.

I want to use either the aug-cc-pVDZ-PP or the aug-cc-pV5Z-PP basis set.

However, using aug-cc-pVDZ-PP, NWCHEM stops with the message "atomscf:atomd: error in atom scf 0". Googling showed, that this is due to a missing ECP.
Now, there is no ECP file corresponding to aug-cc-pVDZ-PP in the library directory.
(And in the end, I don't want to give a ECP, since I want to do an all-electron calculation.)

Interestingly, using the aug-cc-pV5Z-PP basis set NWCHEM seems to work fine (at least it does not stop. Whether it converges, I will have to see.)

Now looking at the basis-set files at https://bse.pnl.gov/bse/portal I can see that both the aug-cc-pVDZ-PP, as well as the aug-cc-pV5Z-PP basis set files have an ECP-section.

Now I'm a bit puzzled by the following three points:
1) Do aug-cc-pVDZ-PP or aug-cc-pV5Z-PP for Gold need ECPs?
2) If not, why is ECP-Data for them given in the files that can be found at https://bse.pnl.gov/bse/portal?
3) If they need ECPs, why are they not given in the library?

Best regards,
Elvis.

Forum Vet
12:29:19 PM PDT - Tue, Mar 18th 2014
need ECPs
Elvis
The aug-cc-pv?z-PP basis sets require ECPs
Have a look at the following input.
You might find more detailed information in the papers where the aug-cc-pv?z-PP basis sets were first published.

start au2

geometry
  au 0 0 0
  au 0 0 2
end

basis 
  * library aug-cc-pvdz-pp
end

ecp
  * library stuttgart-koeln_mcdhf_rsc_ecp
end

task scf

Just Got Here
12:52:54 AM PDT - Wed, Mar 19th 2014
Hi Edopara,

thanks a lot.

Best,
Elvis


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