QCxMS2

Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration.

This is the download repository for the QCxMS2 program.

Installation

Binary

Statically linked binaries (Intel Compiler 21.3.0) can be found at the latest release page.

Untar the zipped archive:

tar -xvzf QCxMS2.vX.X.tar.xz

The following files are being extracted: `qcxms2`

Place the executables into your $HOME/bin/ directory or path.

Warning

For any installation make sure that you have correctly installed and sourced the following external programs before attempting any calculations with QCxMS2:

required external programs:

xtb (version >= 6.7.1) xtb

CREST (version >= 3.0.2) crest

molbar (version >= 1.1.3) molbar

orca (version >= 6.0.0) orca

geodesic_interpolate (version 1.0.0, optional) geodesic_interpolate

Compilers

ifort(<=2021.10.0), icc(<=2021.10.0)

Meson

Using meson as build system requires you to install a fairly new version like 0.062 or newer. To use the default backend of meson you have to install ninja version 1.7 or newer.

export FC=ifort CC=icc
meson setup build -Dfortran_link_args="-lifcoremt -static" 
ninja -C build 

This will build a static linked binary in the build folder. Copy the binary from build/qcxms2 file into a directory in your path, e.g. ~/bin/.

Usage

To calculate an electron ionization mass spectrum with the default settings, run qcxms2 from the command line for an input molecule in an xyz coordinate file

qcxms2 in.xyz 

To see the various optional settings, run

qcxms2 --help

Documentation

A more detailed documentation on topics like input settings can be found at read-the-docs.

Coming soon ...

Citations

1. J.Gorges, S. Grimme, ChemRxiv, 2025, "QCxMS2 - a program for the calculation of electron ionization mass spectra via automated reaction network discovery". DOI: 10.26434/chemrxiv-2025-277zm

License

QCxMS2 is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

QCxMS2 is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.