Contents

Usage in QCxMS

Contents

Usage in QCxMS#

The QCxMS project for the quantum chemical simulation of mass spectra1 2 uses tblite as backend to implement the GFN1-xTB, GFN2-xTB and IPEA1-xTB Hamiltonians.

Note

Support in QCxMS is available with version 5.1.0 and later. For more details see the release notes of version 5.1.0.

Literature#

1: Vilhjálmur Ásgeirsson, Christoph A Bauer, and Stefan Grimme. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules. Chem. Sci., 8(7):4879–4895, 2017. doi:10.1039/c7sc00601b.
2: Jeroen Koopman and Stefan Grimme. Calculation of electron ionization mass spectra with semiempirical gfnn-xtb methods. ACS Omega, 4(12):15120–15133, 2019. doi:10.1021/acsomega.9b02011.