OpenMolcas
OpenMolcas is a quantum chemistry software package.
https://gitlab.com/Molcas/OpenMolcas
Available modules
The overview below shows which OpenMolcas installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using OpenMolcas, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 05 Jun 2025 at 12:15:06 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 | |
| OpenMolcas/23.06-intel-2023a | - | x | - | - | - | - | - |