Thank you very much for the suggestion. I tried EPSFIT=1e-07 and x2c-tavpall-s.1 is still terrible or even worse:<div><br></div><div>Shielding atom at atomic positions. # tensors printed 6 <br> 1O O 0.000000 0.000000 0.000000<br> SIGMA from SOFT J<br> XX = 31638.5971 XY = ********** XZ = **********<br> YX = ********** YY = 31748.2856 YZ = **********<br> ZX = ********** ZY = ********** ZZ = 31930.4031<br> SIGMA from LOCAL J<br> XX = -818.8182 XY = 385.1581 XZ = 378.9823<br> YX = 206.3453 YY = -816.8239 YZ = 366.3063<br> ZX = 206.6750 ZY = 375.1724 ZZ = -845.2912<br> SIGMA TOTAL<br> XX = 30805.1110 XY = ********** XZ = **********<br> YX = ********** YY = 30915.7381 YZ = **********<br> ZX = ********** ZY = ********** ZZ = 31071.2597<br> ISOTROPY = 30930.7029 ANISOTROPY = 16782.2884<br> 2H H 1.221236 1.221236 1.221236<br> SIGMA from SOFT J<br> XX = 7207.3967 XY = -2385.0046 XZ = -2381.5027<br> YX = -2387.5623 YY = 7210.8500 YZ = -2381.6744<br> ZX = -2393.5466 ZY = -2397.6103 ZZ = 7197.9781<br> SIGMA from LOCAL J<br> XX = -3.7427 XY = 0.6390 XZ = 0.5561<br> YX = 0.0340 YY = -3.0295 YZ = 1.9120<br> ZX = -0.7421 ZY = 1.0471 ZZ = -3.8553<br> SIGMA TOTAL<br> XX = 7188.9861 XY = -2406.0057 XZ = -2403.0887<br> YX = -2410.4407 YY = 7192.0970 YZ = -2402.2695<br> ZX = -2417.4847 ZY = -2419.7320 ZZ = 7180.2706<br> ISOTROPY = 7187.1179 ANISOTROPY = 3618.1086<br><br></div><div>with EPSFIT=1e-7 the soft basis shows:</div><div><br></div><div> Set Shell Orbital Exponent Coefficient<br><br> 1 1 1s 5.119805 0.000000<br> 1.176403 0.000000<br> 0.465461 0.000000<br> 0.185009 0.000000<br></div><div><br></div><div>but it does not seem to have helped.</div><div><br></div><div>Sincerely,</div><div>Ron</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 12, 2022 at 4:04:19 AM UTC-4 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH">Hi Ron<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">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
<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=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html%23EPSFIT&source=gmail&ust=1660770523344000&usg=AOvVaw3F8rn4YG7b2zwfY2zyLUhG">
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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias
<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"<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>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Thursday, 11 August 2022 at 21:35<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17466] Re: Basis sets for NMR<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Here is the example for iceX with x2c-tavpall-s.
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Sincerely,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ron<u></u><u></u></p>
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<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Thursday, August 11, 2022 at 3:27:43 PM UTC-4 Ronald Cohen wrote:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am reposting this with a proper subject from conversation"REFTRAJ for LINRES".
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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=en&q=http://basissetexchange.org&source=gmail&ust=1660770523345000&usg=AOvVaw3OKV9knIXgnIxaXUgQ0aTp">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.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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=en&q=http://www.basissetexchange.org&source=gmail&ust=1660770523345000&usg=AOvVaw2Dybvrdbr_XdOOqiL7e-jY">www.basissetexchange.org</a>?
<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><br>
There are no error messages.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks for any help.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Sincerely,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Ron<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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