Molpro
Molpro is a complete system of ab initio programs for molecular electronic structure calculations. This software is licensed. Please visit https://contact.icer.msu.edu/licensing to agree to the license and gain access to this software.
Available modules
The overview below shows which Molpro installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using Molpro, load one of these modules using a module load command like:
module load Molpro/mpp-2025.4.1.linux_x86_64
(This data was automatically generated on Thu, 22 Jan 2026 at 12:03:27 EST)
| gateway | generic | zen2 | zen3 | zen4 | skylake_avx512 | |
|---|---|---|---|---|---|---|
| Gateway nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel18,amd20-v100,amd21,intel21 | |
| Molpro/mpp-2025.4.1.linux_x86_64 | - | x | - | - | - | - |
| Molpro/mpp-2023.2.0.linux_x86_64_sockets | - | x | - | - | - | - |
| Molpro/mpp-2023.2.0.linux_x86_64_mpipr | - | x | - | - | - | - |