[CP2K-user] [CP2K:17474] Re: Basis sets for NMR

[ma455...@gmail.com]

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?

[image: 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 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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