Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.

@article{OterodelaRoza2017TransferableAP,
  title={Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.},
  author={Alberto Otero-de-la-Roza and Gino A DiLabio},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 8},
  pages={3505-3524}
}
Recent progress in the accurate calculation of noncovalent interactions has enabled density-functional theory (DFT) to model systems relevant in biological and supramolecular chemistry. The application of DFT methods using atom-centered Gaussian basis sets to large systems is limited by the number of basis functions required to accurately model… CONTINUE READING