A pre-compiled executable of the latest program version can be found on the latest release page on GitHub. Follow the instructions to use QCxMS without the need of installing or building anything.
Untar the zipped archive:
> tar -xvzf QCxMS.v.X.X.tar.xz
Replace the X.X with the current version number. The program is designed to run on Linux operating systems.
The following files are being extracted:
main program (executable)
script that runs trajectories in parallel locally (executable)
script that runs trajectories on a cluster with a queueing system (executable)
script that gives the status of the parallel QCxMS production run (executable)
folder involving the xTB-parameterfiles .param_gfn.xtb, .param_gfn2.xtb and .param_ipea.xtb
folder hosting an example input and coordinate file.
Place the executables into your
$HOME/bindirectory or path.
Place the .XTBPARAM folder into your
$HOMEdirectory (these files can appear to be hidden).
For easy visualization of the calculated spectra, the PlotMS program was developed.
An instruction can be found in section Visualization and the program can be downloaded at the
To display the results, we recommend the useage of
Exemplary input and coordinate files can be found in the EXAMPLES folder.
qcxms from the conda-forge channel can be achieved by adding conda-forge to your channels with:
conda config --add channels conda-forge
Once the conda-forge channel has been enabled,
qcxms can be installed with:
conda install qcxms
It is possible to list all of the versions of
qcxms available on your platform with:
conda search qcxms --channel conda-forge
The conda package manager can become quite slow when adding large channels like conda-forge, for a more performant alternative you can try to use mamba instead, which can be conveniently installed from the conda-forge channel with
conda install mamba -c conda-forge
Alternatively, the mambaforge installed can be used to bootstrap a conda installation with mamba preinstalled.
The low cost QC methods GFN1-xTB and GFN2-xTB are directly implemented into QCxMS via the tblite framework. With this, no further installations of third-party software is required to create a spectrum at the semi-empirical level of theory. GFN2-xTB is set to run as default for QCxMS calculations.
To run other QC methods (e.g. DFT), ORCA or TURBOMOLE have to be installed on your system,
either by using
enviornment modules or by placing the executables in /usr/local/bin.
place Slater-Koster parameters atom-atom.spl in /usr/local/dftb+
All orca utilities must also be in your path.
The ridft and rdgrad programs of Turbomole 7.3 are used.
Please contact the development teams of these programs directly for executables since we do not have the right to distribute them.