QCxMS version 5.1.0 released¶
This new update of the QCxMS program changes the way xtb is used inside the code. Instead of a standalone implementation of xtb version 5.8.1 in the source code, we switched to using the tblite library, which allows updates to the latest version of xtb. This, in return, leads to a significant increase in the computational speed of calculations done with the GFNn-xTB methods, while keeping the code independent from third party software.
Furthermore, the PlotMS program has been updated as well.
For a detailed description of all changes, check out the GitHub repository.