howto:gfn1xtb
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How to run a GFN1-xTB calculation
This is a short tutorial on how to run GFN1-XTB computations. The details on the theory and the original implementation by Grimme can be found in https://pubs.acs.org/doi/full/10.1021/acs.jctc.7b00118. Please cite this paper if you were to use the GFN1-XTB module.
Brief theory recap
howto/gfn1xtb.1658221015.txt.gz · Last modified: 2022/07/19 08:56 by ahehn