Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

@article{Vreven2003GeometryOW,
  title={Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints},
  author={Thom Vreven and Keiji Morokuma and {\"O}d{\"o}n Farkas and H. Bernhard Schlegel and Michael J. Frisch},
  journal={Journal of computational chemistry},
  year={2003},
  volume={24 6},
  pages={760-9}
}
Hybrid energy methods such as QM/MM and ONIOM, that combine different levels of theory into one calculation, have been very successful in describing large systems. Geometry optimization methods can take advantage of the partitioning of these calculations into a region treated at a quantum mechanical (QM) level of theory and the larger, remaining region treated by an inexpensive method such as molecular mechanics (MM). A series of microiterations can be employed to fully optimize the MM region… CONTINUE READING
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