[CP2K-user] [CP2K:11571] generating basis set for GTH-PBE-q10 potential

[hut... at chem.uzh.ch]

Hi

we have different options available to generate basis sets within CP2K.
However, all of them also require a large part of manual invention.
There are no black box schemes.

Method 1: optimize the exponents of a Gaussian basis with the atomic code for a given 
          reference state (see tests/ATOM/regtest-2/Ru* for examples).
          You have to choose the number of Gaussians per l quantum number, atomic state, ...)
          Calculate the contraction coefficients and generate additional functions using a
          recipe from quantum chemistry.

Method 2: as in 1 but calculate the contractions from a atomic response calculation. (Ru_basis.inp)

In 1 & 2 you might want to add polarization functions that are not available through atomic calculations.

Method 2: MOLOPT basis sets. This requires extensive calculations on test molecules. you can see an example in
          tests/QS/regtest-optbas

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: "cp2k" <cp... at googlegroups.com>
From: "Geng Sun" 
Sent by: cp... at googlegroups.com
Date: 04/16/2019 05:16PM
Subject: [CP2K:11571] generating basis set for GTH-PBE-q10 potential

Hello everyone,

I am planning to use CP2K to simulate Pt with the GTH-PBE-q10 pseudopotential.
While I found that there is no basis set available for Pt q10 in the CP2K/data folder.

So, what is the proper way to generate the basis set or does any literature already reports the basis set?.

After reading the tutorial on CP2K website,  there seems two sections related: CP2K/ATOM, and CP2K/OPTIMIZE_BASIS. 
I am not sure where I should start with.

I will greatly appreciate any comments and help on this.

Thank you very much.

Best Regards,
Geng
  
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