[CP2K-user] [CP2K:17486] Re: Basis sets for NMR

[ma455...@gmail.com]

Dear Prof. Hutter, 

The files were uploaded by Ron in previous replies. I have attached again 
here. Please have a look.

Regards,
Hongyang

在2022年8月15日星期一 UTC+10 19:27:13<jgh> 写道：

> Hi
>
> I cannot reproduce your findings. Can you send input and output files and 
> the Basis set file
> for testing?
>
> regards
>
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> ma455... at gmail.com <ma455... 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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