[CP2K-user] [CP2K:17487] Re: Basis sets for NMR

[Krack Matthias (PSI)]

Hi Hongyang

That is strange, I get the exponent 5.2 printed in the full and the soft basis printout with the current CP2K release version 2022.1.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "ma455... at gmail.com" <ma455173220 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Saturday, 13 August 2022 at 02:34
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
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?

[cid:image001.png at 01D8B09C.2CC6EA50]

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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