TZVP vs DZVP basis

[Wan-Lu Li]

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

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: "Wan-Lu Li"
Sent by: cp...@googlegroups.com
Date: 01/06/2021 08:43AM
Subject: [CP2K:14490] TZVP vs DZVP basis

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[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...@chem.uzh.ch> 于2021年1月8日周五 上午7:01写道：

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF23479F7E.E805C0AC-ONC1258657.0051ED36-C1258657.00528F24%40lotus.uzh.ch.