ORCA¶
Description¶
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.
More information¶
- Homepage: https://orcaforum.kofo.mpg.de
Availability¶
| Module | NIC5 | Hercules2 | Dragon2 | Lemaitre3 | Dragon1 |
|---|---|---|---|---|---|
| ORCA/4.0.1-OpenMPI-2.0.2 | ✓ | ✓ | |||
| ORCA/4.1.0-OpenMPI-3.1.3 | ✓ | ✓ | |||
| ORCA/4.2.1-gompi-2019b | ✓ | ✓ | ✓ | ✓ | |
| ORCA/5.0.2-gompi-2021a | ✓ | ✓ | |||
| ORCA/5.0.2-gompi-2021a-static | ✓ | ||||
| ORCA/5.0.3-gompi-2021b | ✓ | ✓ | ✓ | ✓ | |
| ORCA/5.0.4-gompi-2022a | ✓ |