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OpenMolcas is not a fork or reimplementation of Molcas, it is a large part of the Molcas codebase that has been released as free and open-source software (FOSS) under the Lesser General Public License (LGPL). Some parts of Molcas remain under a different license by decision of their authors (or impossibility to reach them), and are therefore not included in OpenMolcas.
Usage
| Version | module name |
|---|---|
| 19.11 | openmolcas/19.11 |
| 22.02 | openmolcas/22.02 |
Required modules
- intel/20.0.3(19.11) OR intel/2021.3.0(22.02)
- mvapich2/2.3.4 OR mpich/3.3.2
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