[no subject]

 Dear Cclers,
I’m using TD-DFT method to calculate excitation energy in a supermolecule, D…A, which the separate distance is about 0.40 nm. The calculations show an electron transfers from D to A, but the excitation energy is too small, just about 0.81eV, actually should be about 2.2eV. The result:
 Excited State   1:   Singlet-B2     0.8152 eV 1520.85 nm  f=0.0000
      56 -> 57         0.70710
 Total Energy, E(RPA) =  -683.363938806
 I don’t know why? I appreciate any insight.
                                                                HaiBO Yi
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