Noncovalent Interactions Descriptor Based on the Source Function of Individual Localized Molecular Orbitals in Whole Space.

@article{Baggioli2018NoncovalentID,
  title={Noncovalent Interactions Descriptor Based on the Source Function of Individual Localized Molecular Orbitals in Whole Space.},
  author={Alberto Baggioli},
  journal={The journal of physical chemistry. A},
  year={2018},
  volume={122 15},
  pages={3850-3857}
}
The partitioning of total electron density into localized molecular orbitals (LMOs) within the source function framework is presented as an exploit useful to the characterization of noncovalent interactions. The resulting approach uses only a converged LMO base as input and does not require grid data handling or numerical integration, making it viable for… CONTINUE READING