[CP2K-user] [CP2K:21571] Halogen correction and XTB file?

[Andreas Döll]

Dear Cp2k community,

I want to calculate the RESP charges for a benzene ring with 2 Bromium 
atoms. Attached is my input script resp.inp, which worked so far for small 
molecules. However, I noticed that the magnitude of the partial charge is 
quite low for Br (q_i=-0.099), so I read up online and found that you need 
to include Halogen corrections to properly capture Br in particular, see 
the related paper Grimme 2017 from the cp2k website. In cp2k this is done 
via &XTB section and the USE_HALOGEN_CORRECTION keyword, correct?

I tried using the following section:

&XTB
                COULOMB_INTERACTION T
                TB3_INTERACTION F
                CHECK_ATOMIC_CHARGES F
                DO_EWALD  T
                USE_HALOGEN_CORRECTION T
                &PARAMETER
                        DISPERSION_PARAMETER_FILE dftd3.dat

                        PARAM_FILE_NAME xTB0_parameters
                &END PARAMETER
&END XTB

But there are multiple points where I am failing:

The most important point is that I need a xTB_parameters file, but the only 
file I could find in cp2k repository was the xTB0_parameters file which 
begins with $info and every time I include it in my script, it says that 
$info as variable is not defined. However, as far as I understand I need 
some kind of file for the corrections, or no? If so where can I get the 
correct file?

Second, am I even using the use_halogen_correction keyword correctly? In 
the end I want more realistic RESP charges for my molecule, especially on 
Bromium.

I am very unfamiliar with xtb, so probably this is a very basic question. 
If you have any other input, I appreciate it as well! I attach my molecule 
xyz file as well as every other file for testing.

Thank you very much in advance!

Sincerely, 
Andreas Doell

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