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.

Note

This is an autogenerated page, more detail including examples may be available for this package. Please see the first section of Software on Stanage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

A version of ORCA can then be made available with one of the following:

module load ORCA/5.0.4-gompi-2022a

Notes

ORCA was installed using Easybuild, build details can be found in $EBROOTORCA/easybuild with a given module loaded.

Dependencies for latest version of ORCA