charge-transfer state energy (E(CT)) 的计算

参考文献：

• Singlet Fission in 9,10-Bis(phenylethynyl)anthracene Thin Films, J. Am. Chem. Soc. 2018, 140, 15140−15144

文中：

E(CT)= IP +EA + E_elec + E_ind，其中

• IP：ionization energy 对应分子的HOMO能级
• EA：electron affinity 对应分子的LUMO能级
• E_elec、E_ind：在DIM/QM：DRF计算输出内容中，例如：

 =======================================================
 DIM/QM Interaction Energy :
 -------------------------------------------------------
  Polarization (Dipole, el.)      :   -0.205024352176157
  Polarization (Dipole, nuc.)     :    0.173932792076318
  Electrostatic (Charge, el.)     :   -0.126223269512886
  Electrostatic (Charge, nuc.)    :    0.121199782165709
  Dispersion                      :   -0.003426108893735
  Repulsion                       :    0.008029589403427
 -------------------------------------------------------
  Subtotal Van der Waal           :    0.004603480509692
  Subtotal Polarization           :   -0.036115047447017
 -------------------------------------------------------
  Total                           :   -0.031511566937325
 =======================================================
 

 ==================================================
 Total induced dipole moment in DIM system :
 --------------------------------------------------
  A.U.:     -0.34909704    0.42799191    0.01777830
  Debye:    -0.88731612    1.08784684    0.04518793
 ==================================================

• E_elec = Electrostatic (Charge, el.) + Electrostatic (Charge, nuc.)
• E_ind = Polarization (Dipole, el.) + Polarization (Dipole, nuc.)