[CP2K-user] [CP2K:17469] Re: Basis sets for NMR

Marcella Iannuzzi marci.akira at gmail.com
Fri Aug 12 08:11:26 UTC 2022

Dear Ron

Could you check the ground state electronic structure with the different 
basis sets? 
For instance PDOS, population etc. Are they different? 
You could also check and compare the localisation and the position of the 
Wannier centres with the different basis sets. 

On Thursday, August 11, 2022 at 9:27:43 PM UTC+2 reco... at gmail.com wrote:

> I am reposting this with a proper subject from conversation"REFTRAJ for 
> When I use the EMSL 6-31G** basis sets I get reasonable nmr shifts, but 
> with basis sets that are supposed to be optimal for nmr from 
> basissetexchange.org like pcSseg and x2c-tavpall-s.1 I get crazy huge NMR 
> shifts (printed as ****). It is not a cut off issue because results change 
> little doubling the cutoff from 100 to 200 Ryd.
> Is there an issue with what basis sets are supported, or is there a 
> problem with the cp2k formats from www.basissetexchange.org?
> There are no error messages.
> Thanks for any help.
> Sincerely,
> Ron

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