[CP2K-user] [CP2K:17484] Re: Basis sets for NMR

[Jürg Hutter]

Hi

I cannot reproduce your findings. Can you send input and output files and the Basis set file
for testing?

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ma455... at gmail.com <ma455173220 at gmail.com>
Sent: Saturday, August 13, 2022 2:33 AM
To: cp2k
Subject: Re: [CP2K:17474] Re: Basis sets for NMR

Hi Matthias,

I'm a newbie in cp2k. In the basis set file, there is a function row with the exponent of 5.2. However, in the output file, exponent of 5.2 is not seen both in the orbital basis set and the GAPW soft basis set sections. I'm wondering is this reasonable? This phenomenon is observed for both O and H.
Additionally, is there a rule that determines if the exponent should be included in the GAPW soft basis set?

[微信截图_20220813101839.png]

Best,
Hongyang
在2022年8月12日星期五 UTC+10 18:04:19<Matthias Krack> 写道：
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: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of Ronald Cohen <reco... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Thursday, 11 August 2022 at 21:35
To: "cp... at googlegroups.com" <cp... 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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