[CP2K-user] [CP2K:21588] Halogen correction and XTB file?

Andreas Döll andreasm.doell at gmail.com
Thu Jun 26 17:09:52 UTC 2025


Hello,

thank you very much this has been very helpful. So far the way I call cp2k 
on the cluster I am using it on, there was no connection to the data file, 
which is why I never needed and "knew" about it. I obtained all necessary 
files previously from github. The xTB file in 'data' works with the 
provided example! I now understand where all my confusion has been coming 
from..

Sincerely, 
Andreas Doell

Jürg Hutter schrieb am Donnerstag, 26. Juni 2025 um 14:49:37 UTC+2:

> Hi
>
> with the recent implementation of gfn0-xTB the format (and names) of the 
> parameter files for xTB has been changed.
>
> 1) If you are using your own implementation of CP2K, use xTB with the 
> local input files and parameter files.
> 2) If you are using CP2K provided by the sysadmin (etc), check which 
> version you have and then use the respective inputs.
>
> In any case it is very unlikely that you need to copy the parameter files 
> from their original location (cp2k/data)
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Andreas Döll <andreas... at gmail.com>
> Sent: Thursday, June 26, 2025 2:24 PM
> To: cp2k
> Subject: Re: [CP2K:21583] Halogen correction and XTB file?
>
> Dear Mr. Jürg Hutter,
>
> thank You for Your continuous efforts. I will investigate more carefully 
> and consider different basissets and potentials; So far for my molecule I 
> use TZV2P-MOLOPT with GTH-BLYP and CAMB3LYP as XC functional (see my input 
> file below) to determine RESP charges and see if they get more reasonable.
>
> I have to admit, I am very confused about my findings in test/xTB. I tried 
> test/QS and test/xTB inputs as you suggested. For 
> cp2k/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp and it worked out just 
> fine. I tried tests/xTB/regtest-1/ cho2.inp and it doesnt work. Either it 
> says that basis sets are not specified (why?) or everytime it says that 
> $info is problematic from the xtb parameter file if I put it into the 
> directory...
>
> Two things to note:
> - I take xTB0_parameters<
> https://github.com/cp2k/cp2k/blob/master/data/xTB0_parameters> from here 
> https://github.com/cp2k/cp2k/tree/master/data
> - I have CP2K version 2024.2, form miniforge distribution as I could not 
> get cp2k to install any other way. Could this be the root cause of the 
> problems?
>
> I am sure I am missing something very obvious. If you could provide more 
> assistance, I would be very grateful.
> Thank You in advance!
>
> Sincerely,
> Andreas Doell
> [X]
> Jürg Hutter schrieb am Mittwoch, 25. Juni 2025 um 15:19:39 UTC+2:
> Hi
>
> for RESP charges you have to use DFT. If you don't like the results, 
> investigate if basis sets and/or xc functionals are
> appropriate.
> Other charge methods available are: Mulliken/Lowdin, Hirshfeld, 
> Mulliken-from-IAO, MAO analysis, ...
>
> In xTB (gfn0/1/2) atomic charges are part of the functional definition, no 
> need to extra calculate them.
>
> For correct input files, see the test/QS and test/xTB directories.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Andreas Döll <andreas... at gmail.com>
> Sent: Tuesday, June 24, 2025 7:05 PM
> To: cp2k
> Subject: Re: [CP2K:21573] Halogen correction and XTB file?
>
> Hello,
>
> Thank You for Your fast response! Even without including RESP section my 
> input file is faulty, so how can I correct it? I want to understand cp2k 
> more, so even if I will not use the xTB in the end, I would like to learn!
>
> Additionally, would other charge methods like Hirsch or mullikan be 
> available when using halogen corrections? On another note, is it possible 
> to include some other corrections to still use RESP charges (which I would 
> strongly prefer) to make the charges on Br more realistic? Any tricks?
>
> Thank you in advance!
>
> Cheers,
> Andreas
>
> Jürg Hutter schrieb am Dienstag, 24. Juni 2025 um 16:14:58 UTC+2:
> Hi
>
> you are calculating RESP charges for a KS-DFT method. Halogen corrections 
> are a thing for tight-binding methods.
> You can't mix the two methods and you can't calculate RESP charges from 
> xTB.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Andreas Döll <andreas... at gmail.com>
> Sent: Tuesday, June 24, 2025 3:49 PM
> To: cp2k
> Subject: [CP2K:21571] Halogen correction and XTB file?
>
> 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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