howto:gfn1xtb
Differences
This shows you the differences between two versions of the page.
Next revision | Previous revision | ||
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 ===== | + | |
- | + |
howto/gfn1xtb.1658221015.txt.gz · Last modified: 2022/07/19 08:56 by ahehn