A molecular-orbital derived polarization potential for liquid water

@inproceedings{Gao1998AMD,
  title={A molecular-orbital derived polarization potential for liquid water},
  author={Jiali Gao},
  year={1998}
}
A molecular-orbital derived polarization~MP! model is developed and shown to yield good thermodynamic and structural results for liquid water. In this method, each solvent molecule is treated quantum-mechanically by the semiempirical AM1 model, and the charge polarization of the molecule is determined by electronic structure calculations, making use of a hybrid quantum mechanical and molecular mechanical ~QM/MM ! technique. The MP model is shown to be as successful as the best polarizable and… CONTINUE READING