Installation
QCxMS 1
A pre-compiled executable of the latest program version can be found on GitHub. Follow the instructions to use QCxMS1 without the need of building anything.
After extracting the file, you will find several files:
| Executable / Folder | Description |
|---|---|
| qcxms | Main program (executable) |
| pqcxms | Script that runs trajectories in parallel locally (executable) |
| q-batch | Script that runs trajectories on a cluster with a queueing system (executable) |
| getres | Script that gives the status of the parallel QCxMS production run (executable) |
| .XTBPARAM | Folder containing xTB parameter files (.param_gfn.xtb, .param_gfn2.xtb, .param_ipea.xtb) |
| EXAMPLE | Folder hosting an example input and coordinate file |
The .XTBPARAM folder has to be placed in your $HOME directory (these files can appear to be hidden). Further software installation is not required. For different installation possibilities, please have a look at the documentation.
For easy visualization of the calculated spectra, the PlotMS program was developed. An instruction can be found in the documentation. The program is available at the PlotMS repository. To display the results, we recommend the useage of xmgrace. Exemplary input and coordinate files can be found in the EXAMPLES folder.
QCxMS 2
A pre-compiled executable of the latest program version can be found on GitHub. Follow the instructions to use QCxMS2 without the need of building anything.
After extracting the file, you will find the excectuable called qcxms2.
QCxMS2 requires additionally the following programs that must be available in $HOME/bin and named exactly as follows:
| Executable | Required Version | Software Repository Link |
|---|---|---|
| xtb | > 6.7.1 (bleeding edge) | xtb |
| crest | >= 3.0.2 | crest |
| orca | >= 6.0.0 | orca |
| molbar | >= 1.1.3 | molbar |
| geodesic_interpolate (optional) | >= 1.0.0 | geodesic |
Further information are available in the documentation.