[CP2K-user] [CP2K:13868] Re: DOS, GAPW, Iron ions using EMSL_BASIS_SET

Ivan Gladich igla... at gmail.com
Mon Sep 14 20:07:16 UTC 2020

Dear Marcella

thank you for your email and for the paper that you pointed me out.
I looked in the Basi Set Exchange Library from EMSL and I think I have
found the basis set mentioned in that paper (and even more choices).
I will test some of them

Thank you again


On Mon, Sep 14, 2020 at 11:39 AM Marcella Iannuzzi <marci... at gmail.com>

> Dear Ivan
> The basis sets that you mentioned are typically generated for molecular
> systems and are not optimal for condensed matter.
> In general less diffuse BS are more stable. Search for BS that are
> optimised for DFT and combined with auxiliary BS if you use hybrid
> functionals.
> https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b04760
> http://www.psicode.org/psi4manual/master/basissets_byfamily.html
> Regards
> Marcella
> On Sunday, September 13, 2020 at 10:53:33 PM UTC+2 ig... at gmail.com
> wrote:
>> 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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