ORCA
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantumchemistry with specific emphasis on spectroscopic properties of open-shellmolecules. It features a wide variety of standard quantum chemical methodsranging from semiempirical methods to DFT to single- and multireferencecorrelated ab initio methods. It can also treat environmental and relativisticeffects.
Available modules
The overview below shows which ORCA installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using ORCA, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 17 Apr 2025 at 12:00:12 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| ORCA/6.0.1-gompi-2023a | - | x | - | - | - | - | - |
| ORCA/6.0.0-gompi-2023a | - | x | - | - | - | - | - |
| ORCA/5.0.4-gompi-2023a | - | x | - | - | - | - | - |
| ORCA/4.2.1-gompi-2023a | - | x | - | - | - | - | - |