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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Apr 17 08:01:22 UTC 2019


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

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,
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at https://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list