This free version of Molcas is primarily used to perform excited state electronic structure computations with multiconfigurational CASSCF/RASSCF and CASPT2/RASPT2 methods, but it also features a number of DFT functionals and other correlation methods. It contains a large part of the Molcas codebase that has been released as f
ree and open-source software. Further documentation can be found at https://molcas.gitlab.io/OpenMolcas/sphinx/
The version installed on hilbert can be run in parallel mode, the RASPT2 routines are, however, not heavily parallelized. The module is invoked with:
module load openmolcas/22.6
