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--- howto:gfn1xtb [2022/07/19 08:56] – created ahehn
+++ howto:gfn1xtb [2024/01/03 13:22] (current) – oschuett
@@ Line 1: / Line 1: @@
-====== How to run a GFN1-xTB calculation ======
+This page has been moved to: https://manual.cp2k.org/trunk/methods/semiempiricals/xtb.html
-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 =====