ORCA 5.0.4-foss-2022a-xtb-6.5.1

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Accessing ORCA 5.0.4-foss-2022a-xtb-6.5.1

To load the module for ORCA 5.0.4-foss-2022a-xtb-6.5.1 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022a
module load ORCA/5.0.4-foss-2022a-xtb-6.5.1

BEAR Apps Version

2022a

Architectures

EL8-cascadelake — EL8-icelake — 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 ORCA website.

Dependencies

This version of ORCA has a direct dependency on: foss/2022a xtb/6.5.1-foss-2022a

Other Versions

These versions of ORCA are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 18th January 2024