A Combined Charge and Energy Decomposition Scheme for Bond Analysis.

@article{Mitoraj2009ACC,
  title={A Combined Charge and Energy Decomposition Scheme for Bond Analysis.},
  author={Mariusz Paweł Mitoraj and Artur Michalak and T. Ziegler},
  journal={Journal of chemical theory and computation},
  year={2009},
  volume={5 4},
  pages={962-75}
}
UNLABELLED In the present study we have introduced a new scheme for chemical bond analysis by combining the Extended Transition State (ETS) method [ Theor. Chim. Acta 1977, 46, 1 ] with the Natural Orbitals for Chemical Valence (NOCV) theory [ J. Phys. Chem. A 2008, 112, 1933 ; J. Mol. MODEL 2007, 13, 347 ]. The ETS-NOCV charge and energy decomposition scheme based on the Kohn-Sham approach makes it not only possible to decompose the deformation density, Δρ, into the different components… CONTINUE READING

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