[CP2K-user] Feature request - xTB from Grimme group

Jan-Niclas Luy luyjan... at gmail.com
Mon Sep 24 14:09:34 CEST 2018


Dear developers,

I hope this is the right place for such a request.

Since CP2K already has some tight-binding capabilities, it would be 
interesting to know if an implementation of xTB 
(https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb) will be 
made in the future.

Since it includes most elements of the periodic table it could be a 
worthwhile supplement to ab initio methods.

(I am not in any way affiliated to the Grimme Group)

Best regards
Jan-Niclas Luy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180924/cad9bf1e/attachment.html>


More information about the CP2K-user mailing list