Open Source, Open Science, Maps, Kumu, Computational Chemistry.
approach, with methods like CASSCF and CASPT2: https://gitlab.com/Molcas/OpenMolcas TheoDORE — A package for Theoretical Density, Orbital Relaxation and Exciton analysis: https://github.com/felixplasser/theodore-qc plumed2 — The community-developed PLUgin for MolEcular Dynamics: