[no subject]

["Yi Hai-Bo" <haibo_yi()at()hotmail.com>]

 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.
 Thanks!
                                                                HaiBO Yi
 _________________________________________________________________
 免费下载 MSN Explorer: http://explorer.msn.com/lccn/