QCxMS 5.2.1-gfbf-2022b

QCxMS is a quantum chemical (QC) based program that enables users to calculate mass spectra (MS) using Born-Oppenheimer Molecular Dynamics (MD). It is the successor of the QCEIMS program, in which the EI part is exchanged to x (x=EI, CID) to account for the greater general applicability of the program.

Accessing QCxMS 5.2.1-gfbf-2022b

To load the module for QCxMS 5.2.1-gfbf-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load QCxMS/5.2.1-gfbf-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the QCxMS website.

Dependencies

This version of QCxMS has a direct dependency on: dftd4/3.4.0-gfbf-2022b gfbf/2022b mctc-lib/0.3.1-GCC-12.2.0 tblite/0.2.1-gfbf-2022b

Last modified on 17th July 2024