Correction to “Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models”

Near UV-Visible electronic absorption originating from charged amino acids in a monomeric protein

“…Even in such situations, it is advisable to use continuum solvation models coupled with an explicit QM description of solvent molecules interacting with the solute. 40 , 46 Depending on the nature of the transitions, hundreds of solvent molecules may be required to converge spectral trends. 44 , 46 A reasonable criterion for choosing the size of the QM region is to include all residues/solvent molecules whose charge distribution changes significantly during the chemical reaction of interest.…”

“… 40 , 46 Depending on the nature of the transitions, hundreds of solvent molecules may be required to converge spectral trends. 44 , 46 A reasonable criterion for choosing the size of the QM region is to include all residues/solvent molecules whose charge distribution changes significantly during the chemical reaction of interest. 47 In other words, the MM region should only include those molecules whose charge distribution is fixed during the reaction.…”