Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
Georgia Institute of Technology · University of Tennessee at Knoxville · +2 more institutions
Abstract
A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In particular, the efficacy of functionals deliberately crafted to encompass long-range forces, a posteriori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 [revised in J. Chem.…
Citation impact
- FWCI
- 64.72
- Percentile
- 100%
- References
- 99
Authors
4Topics & keywords
- Density functional theory
- Basis set
- Counterpoise
- Dipole
- Physics
- Ab initio
- Computational chemistry
- Binding energy
- Affordable and clean energy
Funding
- NSNational Science FoundationAwards: CHE-1011360, 1011360, 0946869, DE-AC05-00OR22725, CHE-0946869
- UDU.S. Department of EnergyAwards: AC05-00OR22725, Contract No. DE-AC05-00OR22725, . DE-AC05-00OR22725, No. DE-AC05-00OR22725, DE-AC05, 00OR22725
- GIGeorgia Institute of Technology
- OOOffice of ScienceAwards: DE-AC05-00OR22725, No. DE-AC05-00OR22725, AC05-00OR22725
- DODivision of Chemistry
- ASAdvanced Scientific Computing ResearchAward: DE-AC05-00OR22725
- OROak Ridge National LaboratoryAwards: AC05-00OR22725, Contract No. DE-AC05-00OR22725