Natural bond orbital methods

@article{Glendening2012NaturalBO,
  title={Natural bond orbital methods},
  author={E. Glendening and C. Landis and F. Weinhold},
  journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},
  year={2012},
  volume={2}
}
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional Theory (DFT), and post‐HF computations. NBO terminology and general mathematical formulations for atoms and polyatomic species are presented. NBO analyses of selected molecules that span the periodic table illustrate the deciphering of the molecular wavefunction in terms commonly understood by chemists: Lewis structures, charge… Expand
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Maximum bonding fragment orbitals for deciphering complex chemical interactions.
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