&PRINT ! at the end of the SCF procedure generate cube files of the density &E_DENSITY_CUBE OFF &END E_DENSITY_CUBE ! compute eigenvalues and homo-lumo gap each 10nd MD step &MO_CUBES ! compute 4 unoccupied orbital energies NLUMO 4 NHOMO 4 ! but don't write the cube files WRITE_CUBE .FALSE. ! do this every 10th MD step. &EACH MD 10 &END &END &END