ORCA 4.2.1-gompi-2019b
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 4.2.1-gompi-2019b
To load the module for ORCA 4.2.1-gompi-2019b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):
📋
module load ORCA/4.2.1-gompi-2019b
BEAR Apps Version
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}/orca [input]
More Information
For more information visit the ORCA website.
Dependencies
This version of ORCA has a direct dependency on: gompi/2019b
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.
| Version | BEAR Apps Version |
|---|---|
| 6.0.0-gompi-2023a | 2023a |
| 5.0.4-foss-2022a-xtb-6.5.1 | 2022a |
| 5.0.3-gompi-2021b | 2021b |
Last modified on 12th April 2021