Benchmark databases for nonbonded interactions and their use to test density functional theory

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)415-432
Number of pages18
JournalJournal of Chemical Theory and Computation
Volume1
Issue number3
DOIs
StatePublished - Dec 1 2005

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