[CP2K-user] [CP2K:15054] The choices of training molecules in the optimization of basis set

[Kaixuan Chen]

Dear Juerg,

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. 
<<
 BASOPT| Information at iteration number:     490
 BASOPT| Training set | Combination | Rho difference | Condition num. | Time
 BASOPT| 
-----------------------------------------------------------------------
 BASOPT|        1     |       1     | 0.23283667E+01 | 0.49213932E+03 |   
42.778
 BASOPT|        1     |       2     | 0.23290373E+01 | 0.43605921E+03 |   
40.057
 BASOPT|        1     |       3     | 0.23355899E+01 | 0.88093685E+02 |   
54.031
 BASOPT|        2     |       1     | 0.69033125E-04 | 0.32483764E+04 |   
45.937
 BASOPT|        2     |       2     | 0.14196100E-03 | 0.30747941E+04 |   
45.446
 BASOPT|        2     |       3     | 0.52714561E-03 | 0.23001768E+04 |   
33.616
 BASOPT|        3     |       1     | 0.80156330E-04 | 0.73244742E+03 |   
60.372
 BASOPT|        3     |       2     | 0.31742371E-03 | 0.63488031E+03 |   
49.030
 BASOPT|        3     |       3     | 0.22712058E-02 | 0.18313406E+03 |   
46.383
 BASOPT| 
-----------------------------------------------------------------------
 BASOPT| Total residuum value: -.21416233E+03
>>
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.
Best,
Kai

在2021年4月1日星期四 UTC-7 上午6:04:44<jgh> 写道：

> Hi
>
> without more information on what "quite large" is, it is difficult
> to give advice. My experience is, that if one molecule has a considerably
> larger difference, that points to an error in the reference wavefunction
> or the reference input file. This usually also causes an increase of
> the difference during optimization.
>
> Anyway, here my output for PBE0:
> The order of reference molecules is: VO, VH5, VOF3
> The order of basis sets is: TZV2P, TZVP, DZVP
>
> BASOPT| Information at iteration number: 100
> BASOPT| Training set | Combination | Rho difference | Condition num. | Time
> BASOPT| 
> -----------------------------------------------------------------------
> BASOPT| 1 | 1 | 0.49136022E-03 | 0.36941292E+03 | 1.940
> BASOPT| 1 | 2 | 0.66719832E-03 | 0.29529497E+03 | 1.285
> BASOPT| 1 | 3 | 0.20109649E-02 | 0.14175422E+03 | 1.112
> BASOPT| 2 | 1 | 0.56818688E-03 | 0.55825387E+03 | 13.851
> BASOPT| 2 | 2 | 0.72028902E-03 | 0.47884816E+03 | 8.550
> BASOPT| 2 | 3 | 0.16966073E-02 | 0.45474553E+02 | 5.470
> BASOPT| 3 | 1 | 0.66582112E-03 | 0.81643655E+03 | 8.729
> BASOPT| 3 | 2 | 0.10039605E-02 | 0.52118329E+03 | 5.611
> BASOPT| 3 | 3 | 0.43020517E-02 | 0.20016463E+03 | 6.313
> BASOPT| 
> -----------------------------------------------------------------------
> BASOPT| Total residuum value: -.22424284E+04
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Kaixuan Chen" 
> Sent by: c... at googlegroups.com
> Date: 03/31/2021 08:50PM
> Subject: [CP2K:15054] The choices of training molecules in the 
> optimization of basis set
>
>
> Dear all,
>
> I am performing the optimization of new basis set for the functional 
> B97M_V. I chose some small molecules provided in the "
> https://github.com/juerghutter/BASIS/tree/master/MOLSET". 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?
> I will try to compare the results with and without VO, but any suggestion 
> regarding this is highly welcome. thanks a lot in advance.
>
> Best,
> Kai
>
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>
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