[CP2K-user] DOS, GAPW, Iron ions using EMSL_BASIS_SET

ig...@gmail.com igla... at gmail.com
Sun Sep 13 20:53:32 UTC 2020



Dear CP2K users

I would like to calculate the DOS for Iron ions in aqueous solutions of 
different salts. Since I am interested in both core and band levels, I am 
planning to do an all-electron (energy) calculation at PBE0-D3 level from 
different snapshots taken from an MD trajectory using GAPW approach 
exploiting EMSL_BASIS_SET

I gave a look at the EMSL_BASIS_SET file and I saw many possible choices 
for Iron. I counted 11 of them. Ahlrichs-def2-QZVP, 6-31G*, 6-31G**, 
Ahlrichs-VDZ, Ahlrichs-VTZ, Ahlrichs-pVDZ, Ahlrichs-TZV, Ahlrichs-pTZV, 
Roos-ADZ-ANO, Roos-ATZ-ANO, NASA-Ames-cc-pVTZ

I tried a couple of them: for example, with 6-31G** I was able to converge 
the SCF cycle, with Ahlrichs-def2-QZVP no.

I would like to ask you if you have any advice based on your experience for 
a reasonable basis set choice to start (the one above or even others). I 
look in the literature: I am familiar with some of the basis set listed 
above, others are new for me.

Thank you very much for any possible advice

Best

Ivan
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