&GATEWAY coord 2 ANGSTROM N 0.0000 0.0000 0.54880 N 0.0000 0.0000 -0.54880 BASIS=CC-PVDZ RICD End of Input &SEWARD End of Input &RASSCF &END Nactel = 14 0 0 DMRG RGINPUT conv_thresh = 1.0E-07 nsweeps = 4 max_bond_dimension = 100 endRG inactive = 0 0 0 0 0 0 0 0 RAS2 = 3 1 1 0 3 1 1 0 ITER = 100,100 Spin = 1 nelec = 14 End of Input &MCPDFT &END KSDFT TPBE End of Input