Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory.

By Yan Zhao, Donald G. Truhlar. Journal of Chemical Theory and Computation, 2005

729 citations recorded by the source corpus.

We present four benchmark databases of binding energies for nonbonded complexes. Four types of nonbonded interactions are considered:  hydrogen bonding, charge transfer, dipole interactions, and weak interactions. We tested 44 DFT methods and 1 WFT method against the new databases; one of the DFT methods (PBE1KCIS) is new, and all of the other methods are from the literature. Among the tested methods, the PBE, PBE1PBE, B3P86, MPW1K, B97-1, and BHandHLYP functionals give the best performance for hydrogen bonding. MPWB1K, MP2, MPW1B95, MPW1K, and BHandHLYP give the best performances for charge-transfer interactions, and MPW3LYP, B97-1, PBE1KCIS, B98, and PBE1PBE give the best performance for dipole interactions. Finally, MP2, B97-1, MPWB1K, PBE1KCIS, and MPW1B95 give the best performance for weak interactions. Overall, MPWB1K is the best of all the tested DFT methods, with a relative error (highly averaged) of only 11%, and MPW1K, PBE1PBE, and B98 are the best of the tested DFT methods that do not contain kinetic energy density. Moving up the rungs of Jacob's ladder for nonempirical DFT, PBE improves significantly over the LSDA, and TPSS improve slightly over PBE (on average) for nonbonded interactions.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/692ff6e264dd5873b49fdde68900dc84182c2961

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In Computational Theory and Mathematics

1. Roberto Peverati
2. O. V. Lilienfeld
3. Donald G. Truhlar
4. J. Wettlaufer

In Materials Chemistry

1. Roberto Peverati
2. Donald G. Truhlar
3. O. V. Lilienfeld
4. J. Lewis
5. Y. Chiang
6. Mehran Kardar
7. J. Wettlaufer
8. Sergei V. Kalinin

In Physical and Theoretical Chemistry

1. Roberto Peverati
2. O. V. Lilienfeld
3. Donald G. Truhlar
4. Rudolf Podgornik
5. Alexander V. Shapeev
6. Yan Zhao
7. Stefan Grimme
8. Evgeny V. Podryabinkin

Citations in the corpus

• Long Range Interactions in Nanoscale Science. (2010, background): “Zhao and Truhlar 2005a, 2005b presented various empirical functionals for weak interactions.”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, methodology): “A clear trend can be seen in the results for non-covalent interactions for local functionals and functionals with a low percentage of HF exchange, in that they perform worse for the charge-transfer database (CT7/04), as expected by their local (or very small non-local) character.”