Description
ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties.
Restricted use
Apply for access: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software
More information
- https://orcaforum.kofo.mpg.de/ - ORCA Manual: refer to $ORCA_PATH after loading the module. - Important: Run ORCA with full path. Use $ORCA_PATH/orca
Available Versions of orca
Version | Module | Available on |
|---|---|---|
6.0.1 | chem/orca/6.0.1 | Noctua 1, Noctua 2 |
6.0.0 | chem/orca/6.0.0 | Noctua 1, Noctua 2 |
5.0.4 | chem/orca/5.0.4 | Noctua 1, Noctua 2 |
5.0.3 | chem/orca/5.0.3 | Noctua 1, Noctua 2 |
4.2.1 | chem/orca/4.2.1 | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
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Access is restricted. Please apply for access.
We recommend to use orca_single_node.sh (see here) for better performance of ORCA calculation on PC2 HPC systems.
basic usage
After loading any of the above ORCA modules you can submit computation by:
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