Solvatochromic shift electrostatic contribution

Table 5.5 shows a decomposition of electrostatic and polarization effects to a total solvatochromic shift in para-nitroaniline (pNA) solvated by several water molecules. In these calculations water molecules are represented by EFPs while pNA is contained in the QM region. The indirect electrostatic and polarization terms arise from Eq. 5.14, i.e., these are the contributions to the electronic energies due to one-electron Coulomb and polarization terms in the QM Hamiltonian. One can think of the indirect terms as of orbital relaxation of the QM subsystem due to the EFP terms in the QM-MM Hamiltonian. As follows from Table 5.5, the electrostatic... 

---