<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thank you Erik, that did the trick. And it also works for the far larger complexes on my list.<div class=""><br class=""></div><div class="">Best regards,</div><div class="">Michael<br class=""><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 18. Feb 2021, at 10:54, Erik van Lenthe <<a href="mailto:vanlenthe@scm.com" class="">vanlenthe@scm.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
  
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    Dear Michael,<br class="">
    <br class="">
    Thanks for the bug report.<br class="">
    The failing convergence of the NMR calculation is due to the
    auxiliary fit used in calculation of Hartree-Fock exchange like
    integrals needed in the GIAO formalism that is used in NMR chemical
    shielding calculations.<br class="">
    Workaround for this molecule is to use a different Quality than
    Quality Good for the RIHartreeFock method in the ADF calculation,
    include:<br class="">
    RIHartreeFock<br class="">
      Quality Normal<br class="">
    End<br class="">
    or<br class="">
    RIHartreeFock<br class="">
      Quality VeryGood<br class="">
    End<br class="">
    <br class="">
    or to use the old RI Hartree-Fock method (that was used in ADF2016):<br class="">
    RIHartreeFock<br class="">
      Useme False<br class="">
    End<br class="">
    <br class="">
    Best regards,<br class="">
    Erik<br class="">
    SCM<br class="">
    <br class="">
    <blockquote type="cite" cite="mid:645450BD-E0A8-4787-BCB7-1EB04B90D96B@hzdr.de" class="">
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      Thank you Erik for your reply. I have attached an input of a
      related smaller compound. The NMR calculation also fails to
      converge in this case, but the fluctuations are much smaller than
      in the original compound.
      <div class=""><br class="">
      </div>
      <div class="">Again, I appreciate all suggestions!</div>
      <div class=""><br class="">
      </div>
      <div class="">Best regards,</div>
      <div class="">Michael</div>
      <div class=""><br class="">
      </div>
      <br class="">
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        <div class=""><br class="">
          <blockquote type="cite" class="">
            <div class="">On 16. Feb 2021, at 13:18, Erik van Lenthe
              <<a href="mailto:vanlenthe@scm.com" class="" moz-do-not-send="true">vanlenthe@scm.com</a>> wrote:</div>
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            <div class="">
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              <div class=""> Dear <span style="font-variant-ligatures:
                  no-common-ligatures" class="">Michael Patzschke,<br class="">
                  <br class="">
                  If it is not a secret Th(IV) complex could you send
                  the full input of the calculation to me or to <a class="moz-txt-link-abbreviated" href="mailto:support@scm.com" moz-do-not-send="true">support@scm.com</a>
                  ?<br class="">
                  There have been several changes between ADF2016 and
                  ADF2020.<br class="">
                  At the moment I have no idea which of these changes
                  are responsible for why you get such bad convergence
                  in the NMR part.<br class="">
                  <br class="">
                  Best regards,<br class="">
                  Erik van Lenthe<br class="">
                  SCM<br class="">
                </span>
                <blockquote type="cite" cite="mid:236394B5-691F-4DC0-A40D-D16618028151@hzdr.de" class="">
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                  Hello,
                  <div class=""><br class="">
                  </div>
                  <div class="">I have a closed shell Th(IV) complex
                    that I try to simulate the NMR spectrum for. The
                    calculation is not at all converging. To see the
                    influence of relativistic effects I tried the
                    calculation both non-relativistically,
                    scalar-relativistically and including SO coupling. </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">All calculations were done with the PBE0
                    functional and a TZ2P basis set for all atoms, no
                    core and a “good” integration grid and COSMO for THF
                    as a solvent. The SCF goes through fine, the NMR
                    part starts and then utterly fails to converge. I
                    have calculated similar systems in the past with
                    ADF2016 and convergence was achieved within 6-10
                    iteration steps. Now the calculations have been
                    going through more than 90 steps and show no sign of
                    convergence. </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">Are there any new parameters that have
                    to be set in ADF2020 to achieve better convergence?
                    The structure was optimised scalar relativistically
                    at the same level. I am at a loss of what to do and
                    I’d appreciate any advise on the matter.</div>
                  <div class=""><br class="">
                  </div>
                  <div class="">This is the relevant part of the input
                    file:</div>
                  <div class="">
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""><br class="">
                      </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">Engine ADF</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Basis</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Type TZ2P</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Core None</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    End</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Save TAPE10</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    XC</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Hybrid
                        PBE0</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    End</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Solvation</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Surf
                        Delley</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Solv
                        name=Tetrahydrofuran cav0=0.0 cav1=0.0067639</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        Charged
                        method=CONJ</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        C-Mat POT</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        SCF VAR
                        ALL </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">        CSMRSP</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    End</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">   
                        NumericalQuality Good</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">EndEngine</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">eor</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""></span><br class="">
                    </div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""># =======</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""># NMR NMR</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""># =======</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""></span><br class="">
                    </div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">cp
                        "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/adf.rkf"
                        TAPE21</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">cp
                        "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/TAPE10"
                        TAPE10</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""></span><br class="">
                    </div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">"$AMSBIN/nmr"
                        << eor</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">NMR</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    out    iso</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    adfgui</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Atoms 102 104
                        106 108 110 112 114 116 118 120 </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Atoms 122 124
                        126 128 130 132 134 136 138 140 </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Atoms 50 52 54
                        56 58 60 62 64 66 68 </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Atoms 70 72 74
                        76 78 80 82 84 86 88 </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    Atoms 90 92 94
                        96 98 100 </span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    u1k best</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">    calc all</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">End</span></div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class=""></span><br class="">
                    </div>
                    <div style="margin: 0px; font-stretch: normal;
                      font-size: 14px; line-height: normal; font-family:
                      Menlo;" class=""><span style="font-variant-ligatures:
                        no-common-ligatures" class="">eor</span></div>
                  </div>
                  <div class=""><span style="font-variant-ligatures:
                      no-common-ligatures" class=""><br class="">
                    </span></div>
                  <div class=""><span style="font-variant-ligatures:
                      no-common-ligatures" class="">Best regards,</span></div>
                  <div class=""><span style="font-variant-ligatures:
                      no-common-ligatures" class="">Michael</span></div>
                  <br class="">
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                  <pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
                </blockquote>
                <br class="">
              </div>
            </div>
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      <pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
    </blockquote>
    <br class="">
  </div>

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