ORCA 5.0.3-gompi-2021b

There is a newer install of ORCA

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 5.0.3-gompi-2021b

To load the module for ORCA 5.0.3-gompi-2021b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2021b
module load ORCA/5.0.3-gompi-2021b

BEAR Apps Version

2021b

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.

Using ORCA

Loading the ORCA module sets an environment variable ${EBROOTORCA}. This means you can call ORCA with

${EBROOTORCA}/bin/orca [input]

More Information

For more information visit the ORCA website.

Dependencies

This version of ORCA has a direct dependency on: gompi/2021b

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 11th January 2023