[CP2K-user] [CP2K:17466] Re: Basis sets for NMR

Ronald Cohen recohen3 at gmail.com
Thu Aug 11 19:34:56 UTC 2022

Here is the example for iceX with x2c-tavpall-s.



On Thursday, August 11, 2022 at 3:27:43 PM UTC-4 Ronald Cohen 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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