Dear Prof. Hutter, <div> </div><div>The files were uploaded by Ron in previous replies. I have attached again here. Please have a look.</div><div> </div><div>Regards,</div><div>Hongyang </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月15日星期一 UTC+10 19:27:13<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi I cannot reproduce your findings. Can you send input and output files and the Basis set file for testing? regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> <<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>> 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<<a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#EPSFIT" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html%23EPSFIT&source=gmail&ust=1660642106390000&usg=AOvVaw3jPdkFZIbWAhO5V8uY6bx4">https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#EPSFIT</a>> 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: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ronald Cohen <<a href data-email-masked rel="nofollow">reco...@gmail.com</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Thursday, 11 August 2022 at 21:35 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> 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 <a href="http://basissetexchange.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://basissetexchange.org&source=gmail&ust=1660642106390000&usg=AOvVaw1auXgmoKdkUd2PnM0NhhrN">basissetexchange.org</a><<a href="http://basissetexchange.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://basissetexchange.org&source=gmail&ust=1660642106390000&usg=AOvVaw1auXgmoKdkUd2PnM0NhhrN">http://basissetexchange.org</a>> 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 <a href="http://www.basissetexchange.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://www.basissetexchange.org&source=gmail&ust=1660642106390000&usg=AOvVaw1E4x6fFe7v0XwtLyJwk-b1">www.basissetexchange.org</a><<a href="http://www.basissetexchange.org" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://www.basissetexchange.org&source=gmail&ust=1660642106390000&usg=AOvVaw1E4x6fFe7v0XwtLyJwk-b1">http://www.basissetexchange.org</a>>? There are no error messages. Thanks for any help. Sincerely, Ron -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. 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