Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach.

@article{Yoo2008SolventEO,
  title={Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach.},
  author={Soohaeng Yoo and Federico Zahariev and Sarom Sok and Mark S. Gordon},
  journal={The Journal of chemical physics},
  year={2008},
  volume={129 14},
  pages={144112}
}
A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solvent-induced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified to combine TDDFT with EFP. This new method is then used to perform a hybrid QM/MM molecular dynamics… CONTINUE READING