Title:
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
| dc.contributor.author | Burns, Lori A. | en_US |
| dc.contributor.author | Vazquez-Mayagoitia, Alvaro | en_US |
| dc.contributor.author | Sumpter, Bobby G. | en_US |
| dc.contributor.author | Sherrill, C. David | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. Center for Organic Photonics and Electronics | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. Center for Computational Molecular Science and Technology | en_US |
| dc.contributor.corporatename | Georgia Institute of Technology. School of Chemistry and Biochemistry | en_US |
| dc.contributor.corporatename | University of Tennessee, Knoxville. Dept. of Chemistry | en_US |
| dc.contributor.corporatename | Oak Ridge National Laboratory. Computer Science and Mathematics Division | en_US |
| dc.contributor.corporatename | Oak Ridge National Laboratory. Center for Nanophase Materials Sciences | en_US |
| dc.date.accessioned | 2013-05-29T18:28:37Z | |
| dc.date.available | 2013-05-29T18:28:37Z | |
| dc.date.issued | 2011-06 | |
| dc.description | © 2011 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3545971 | en_US |
| dc.description | DOI: 10.1063/1.3545971 | en_US |
| dc.description.abstract | A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmarkquality 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. Phys. 132, 144104 (2010)] and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogenbonded (HBC6) dissociation curves and a pairwise decomposition of a protein–ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X,M06-2X, ωB97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double-ζ or robust triple-ζ basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunction with aug-cc-pVDZ, for a mean absolute deviation of 0.41 – 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 – 0.38 kcal/mol. | en_US |
| dc.identifier.citation | Burns, Lori A. and Vazquez-Mayagoitia, Alvaro and Sumpter, Bobby G. and Sherrill, C. David, "Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals,” Journal of Chemical Physics, 134, 24 (June 28 2011) | en_US |
| dc.identifier.doi | 10.1063/1.3545971 | |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.uri | http://hdl.handle.net/1853/47103 | |
| dc.publisher | Georgia Institute of Technology | en_US |
| dc.publisher.original | American Institute of Physics | en_US |
| dc.subject | Decomposition | en_US |
| dc.subject | Density functional theory | en_US |
| dc.subject | Dissociation | en_US |
| dc.subject | Hydrogen bonds | en_US |
| dc.subject | Molecular moments | en_US |
| dc.subject | Proteins | en_US |
| dc.title | Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals | en_US |
| dc.type | Text | |
| dc.type.genre | Article | |
| dspace.entity.type | Publication | |
| local.contributor.author | Sherrill, C. David | |
| local.contributor.corporatename | Center for Organic Photonics and Electronics | |
| relation.isAuthorOfPublication | 771cfa30-1ff7-4a12-b4c7-4f8e93b4860a | |
| relation.isOrgUnitOfPublication | 43f8dc5f-0678-4f07-b44a-edbf587c338f |
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