[CP2K-user] [CP2K:17467] Re: Basis sets for NMR

[Krack Matthias (PSI)]

Hi Ron

The exponent 5.11 of the O x2c-TZVPall-2c basis set is not included in the GAPW soft basis set. I suggest to reduce EPSFIT<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#EPSFIT> to 1.0E-6 (or less) to achieve that. This is just one possible issue and I do not claim that it will solve all your problems.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Ronald Cohen <recohen3 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 11 August 2022 at 21:35
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17466] Re: Basis sets for NMR

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

Sincerely,

Ron

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 LINRES".
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<http://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<http://www.basissetexchange.org>?

There are no error messages.

Thanks for any help.

Sincerely,

Ron

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