BEAR Applications

ORCA 4.2.1-gompi-2019b

There is a newer version 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, BEARCloud VMs, and CaStLeS VMs):

module load ORCA/4.2.1-gompi-2019b

BEAR Apps Version

2020a

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, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 12th April 2021