PSI4 1.9.1-foss-2023a

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.

Accessing PSI4 1.9.1-foss-2023a

To load the module for PSI4 1.9.1-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load PSI4/1.9.1-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: 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.

Extensions

• qcelemental 0.28.0
• qcengine 0.30.0
• snsmp2 1.0.0

More Information

For more information visit the PSI4 website.

Dependencies

This version of PSI4 has a direct dependency on: Boost/1.82.0-GCC-12.3.0 CheMPS2/1.8.12-foss-2023a foss/2023a libxc/6.2.2-GCC-12.3.0 networkx/3.1-gfbf-2023a Pint/0.23-GCCcore-12.3.0 py-cpuinfo/9.0.0-GCCcore-12.3.0 pydantic/2.5.3-GCCcore-12.3.0 pytest/7.4.2-GCCcore-12.3.0 Python/3.11.3-GCCcore-12.3.0 PyYAML/6.0-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a

Last modified on 28th February 2025