<div>Dear Juerg,</div><div><br></div><div>Thanks a lot for the sharing, I attach the output (for B97M_V) as below, same order of VO, VH5 and VOF3, and same order of basis TZV2P, TZVP, DZVP. </div><div><<</div><div> BASOPT| Information at iteration number: 490<br> BASOPT| Training set | Combination | Rho difference | Condition num. | Time<br> BASOPT| -----------------------------------------------------------------------<br> BASOPT| 1 | 1 | 0.23283667E+01 | 0.49213932E+03 | 42.778<br> BASOPT| 1 | 2 | 0.23290373E+01 | 0.43605921E+03 | 40.057<br> BASOPT| 1 | 3 | 0.23355899E+01 | 0.88093685E+02 | 54.031<br> BASOPT| 2 | 1 | 0.69033125E-04 | 0.32483764E+04 | 45.937<br> BASOPT| 2 | 2 | 0.14196100E-03 | 0.30747941E+04 | 45.446<br> BASOPT| 2 | 3 | 0.52714561E-03 | 0.23001768E+04 | 33.616<br> BASOPT| 3 | 1 | 0.80156330E-04 | 0.73244742E+03 | 60.372<br> BASOPT| 3 | 2 | 0.31742371E-03 | 0.63488031E+03 | 49.030<br> BASOPT| 3 | 3 | 0.22712058E-02 | 0.18313406E+03 | 46.383<br> BASOPT| -----------------------------------------------------------------------<br> BASOPT| Total residuum value: -.21416233E+03<br></div><div>>></div><div>The error between the reference and optimized basis is around 2~3, which I think is quite large. Thank you for the suggestion, I will check the reference input carefully.</div><div>Best,</div><div>Kai<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年4月1日星期四 UTC-7 上午6:04:44<jgh> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi <br> <br>without more information on what "quite large" is, it is difficult <br>to give advice. My experience is, that if one molecule has a considerably <br>larger difference, that points to an error in the reference wavefunction <br>or the reference input file. This usually also causes an increase of <br>the difference during optimization. <br> <br>Anyway, here my output for PBE0: <br>The order of reference molecules is: VO, VH5, VOF3 <br>The order of basis sets is: TZV2P, TZVP, DZVP <br> <br> BASOPT| Information at iteration number: 100 <br> BASOPT| Training set | Combination | Rho difference | Condition num. | Time <br> BASOPT| ----------------------------------------------------------------------- <br> BASOPT| 1 | 1 | 0.49136022E-03 | 0.36941292E+03 | 1.940 <br> BASOPT| 1 | 2 | 0.66719832E-03 | 0.29529497E+03 | 1.285 <br> BASOPT| 1 | 3 | 0.20109649E-02 | 0.14175422E+03 | 1.112 <br> BASOPT| 2 | 1 | 0.56818688E-03 | 0.55825387E+03 | 13.851 <br> BASOPT| 2 | 2 | 0.72028902E-03 | 0.47884816E+03 | 8.550 <br> BASOPT| 2 | 3 | 0.16966073E-02 | 0.45474553E+02 | 5.470 <br> BASOPT| 3 | 1 | 0.66582112E-03 | 0.81643655E+03 | 8.729 <br> BASOPT| 3 | 2 | 0.10039605E-02 | 0.52118329E+03 | 5.611 <br> BASOPT| 3 | 3 | 0.43020517E-02 | 0.20016463E+03 | 6.313 <br> BASOPT| ----------------------------------------------------------------------- <br> BASOPT| Total residuum value: -.22424284E+04 <br> <br>regards <br> <br>Juerg Hutter <br>-------------------------------------------------------------- <br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> <br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> <br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>--------------------------------------------------------------- <br> <br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> <br>From: "Kaixuan Chen" <br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <br>Date: 03/31/2021 08:50PM <br>Subject: [CP2K:15054] The choices of training molecules in the optimization of basis set <br> <br> <br>Dear all, <br> <br>I am performing the optimization of new basis set for the functional B97M_V. I chose some small molecules provided in the "<a href="https://github.com/juerghutter/BASIS/tree/master/MOLSET" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/juerghutter/BASIS/tree/master/MOLSET&source=gmail&ust=1617386250384000&usg=AFQjCNHKPwt_pevwjUaZL-HiQKfE0sPM4A">https://github.com/juerghutter/BASIS/tree/master/MOLSET</a>". For example, I used the training molecules of VH5, VO and VOF3 for the optimization of basis set for element V. However, the rho difference (electron density difference) of VO between the reference basis set and optimized basis set is quite large, where the other two are relatively small. Should I remove VO and run a new optimization calculation? And should I include more training molecules? <br>I will try to compare the results with and without VO, but any suggestion regarding this is highly welcome. thanks a lot in advance. <br> <br>Best, <br>Kai <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2526f7b8-15d8-4533-a158-c88a6c60c3cbn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/2526f7b8-15d8-4533-a158-c88a6c60c3cbn%2540googlegroups.com&source=gmail&ust=1617386250384000&usg=AFQjCNHzbBwuSS_rbcaV02wX8ZFgxyT2Yg">https://groups.google.com/d/msgid/cp2k/2526f7b8-15d8-4533-a158-c88a6c60c3cbn%40googlegroups.com</a>. <br> <br></blockquote></div>