| 9:59:37 AM PDT - Tue, Mar 18th 2014 |
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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.
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