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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

, , und . Phys. Chem. Chem. Phys. 8 (35): 4072–4078 (2006)

Zusammenfassung

Potential energy curves for the parallel-displaced, T-shaped and sandwich structures of the benzene dimer are computed with density fitted local second-order Møller–Plesset perturbation theory (DF-LMP2) as well as with the spin-component scaled (SCS) variant of DF-LMP2. While DF-LMP2 strongly overestimates the dispersion interaction, in common with canonical MP2, the DF-SCS-LMP2 interaction energies are in excellent agreement with the best available literature values along the entire potential energy curves. The DF-SCS-LMP2 dissociation energies for the three structures are also compared with new complete basis set estimates of the interaction energies obtained from accurate coupled cluster (CCSD(T)) and DF-SCS-MP2 calculations. Since LMP2 is essentially free of basis set superposition errors, counterpoise corrections are not required. As a result, DF-SCS-LMP2 is computationally inexpensive and represents an attractive method for the study of larger p-stacked systems such as truncated sections of DNA.

Links und Ressourcen

DOI:
10.1039/b608623c
URL:
BibTeX-Schlüssel:
Hill2006
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