[CP2K-user] [CP2K:14499] TZVP vs DZVP basis

[Wan-Lu Li]

Hi Juerg,

Thanks! I found the examples online.
So if I am right, derivative DZVP basis sets from TZV2P type are different
from the original one (full-optimized) as the input. Which one should we
use?

Best,
Wanlu

<hut... at chem.uzh.ch> 于2021年1月8日周五 上午7:01写道：

> Hi
>
> the usual steps to get a full set of basis sets of MOLOPT type are:
>
> 1) optimize ALL parameters (exponents and coefficients) at DZVP level.
>    I assume that is what you have done.
> 2) Optimize the additional coefficients for TZV2P, TZVP contractions.
>
> The lower level basis sets are then derived from the highest (TZV2P in
> this case) by deleting the additional contractions.
>
> You can find example inputs on
> https://github.com/juerghutter/BASIS/tree/master/MOLOPT
>
> The opt-all.inp files are for generating TZV2P basis sets.
>
> best regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Wan-Lu Li"
> Sent by: cp... at googlegroups.com
> Date: 01/06/2021 08:43AM
> Subject: [CP2K:14490] TZVP vs DZVP basis
>
> Dear CP2K users,
>
> I generated DZVP-MOLOPT-SR basis sets for some elements, but now I also
> want to optimize TZVP type of basis. In the existing BASIS_MOLOPT file, I
> found the first two columns corresponding to the first two zeta functions
> of each angular momentum in these two types are the same, such as C as
> follows (bold numbers in TZVP are the same as those in DZVP). Why are the
> first two columns the same, as well as the "polarization" term? Just cut
> the last column of triple-zeta to generate double-zeta type? Really
> appreciate your kind help! Thanks in advance!
>
> Sincerely,
> Wanlu
>
>  C  DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4
>  1
>  2 0 2 7 2 2 1
>       6.132624767898 -0.105576563700  0.024850587600  0.035098108400
> -0.056712999000  0.037469425800
>       2.625196064782 -0.174866621100  0.147440856000  0.114197930900
> -0.076743951500  0.071047574800
>       1.045456957247  0.064464981400 -0.421418379200  0.215908137300
> -0.528056757000  0.619330561200
>       0.478316330874  0.830447035300  0.823051336800  0.355929151000
> 0.394594045700  0.710730857000
>       0.178617414302  0.371911373800  0.184880712100  0.271541842000
> 0.721247475800  0.389148235000
>       0.075144725465  0.006174464000 -0.742086051600  0.056256557700
> 0.733902531700  0.346374124100
>       0.030286753006  0.008966477300  0.083382192000  0.004998059700
> 0.248172175500 -0.005142430900
>
>
>  C  TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4
>  1
>  2 0 2 7 3 3 1
>       6.132624767898 -0.105576563700  0.024850587600 -0.047388414100
> 0.035098108400 -0.056712999000 -0.006742034000  0.037469425800
>       2.625196064782 -0.174866621100  0.147440856000 -0.054003851700
> 0.114197930900 -0.076743951500 -0.031163909400  0.071047574800
>       1.045456957247  0.064464981400 -0.421418379200 -0.056737220700
> 0.215908137300 -0.528056757000 -0.126324702500  0.619330561200
>       0.478316330874  0.830447035300  0.823051336800  0.450960854100
> 0.355929151000  0.394594045700  0.629779932600  0.710730857000
>       0.178617414302  0.371911373800  0.184880712100 -0.611198185900
> 0.271541842000  0.721247475800 -0.487599713200  0.389148235000
>       0.075144725465  0.006174464000 -0.742086051600  0.365424292900
> 0.056256557700  0.733902531700  0.218697596000  0.346374124100
>       0.030286753006  0.008966477300  0.083382192000 -0.079339373900
> 0.004998059700  0.248172175500 -0.137064380000 -0.005142430900
>
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