[CP2K-user] [CP2K:17465] Basis sets for NMR

Ronald Cohen recohen3 at gmail.com
Thu Aug 11 19:27:43 UTC 2022

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.



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