orca_mergefrag fragMn.gbw fragH2O.gbw superMn.gbw === real output (ORCA 6.1.1) === NAtoms(A) = 1 NAtoms(B) = 3 NAtoms(C) = 4 Dimension(A) = 31 Dimension(B) = 24 Dimension(C) = 55 <- 31+24 = 55 NEl(A) = 23 NEl(B) = 10 NEl(C) = 33 <- 23+10 = 33 HOMO-0(A) = 13 HOMO-0(B) = 4 Merging orbitals ... done Merging geometries ... done Merging basis sets ... done Writing output ... done # Run orca_mergefrag with no arguments to see its usage: # orca_mergefrag FragmentA.gbw FragmentB.gbw SupermoleculeName.gbw # then run: orca_scf SupermoleculeName b