Molcas-CheMPS2 examples

Calculations of polyene (C_nH_n+2) using DMRG-CASPT2 implemented in Molcas-CheMPS2 interface. Active space: CAS(n,n)

Iron-sulfur cluster [Fe₂S₂(SCH₃)₄]^2- using DMRG-CASSCF. Active space CAS(10,20)