Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 38, Pages 10146-10159Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp9034375
Keywords
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Funding
- National Science Foundation [CHE-0715268]
- American Chemical Society Petroleum Research Fund [44262-AC6]
- NSF [CHE 04-43564]
- Georgia Tech
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Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] complete basis set potential energy curves of several prototype nonbonded complexes, the sandwich, T-shaped, and parallel-displaced benzene dimers, the methane-benzene complex, the H2S-benzene complex, and the methane dimer. These benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions, including various spin-component-scaled second-order perturbation theory (SCS-MP2) methods, the spin-componet-scaled coupled-cluster singles and doubles method (SCS-CCSD), density functional theory empirically corrected for dispersion (DFT-D), and the meta-generalized-gradient approximation functionals M05-2X and M06-2X. These approaches generally provide good results for the test set, with the SCS methods being somewhat more robust. M05-2X underbinds for the test cases considered, while the performances of DFT-D and M06-2X are similar. Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed tip the computations significantly, particulary when used in combination.
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