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Issue 35, 2006
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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

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Abstract

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 π-stacked systems such as truncated sections of DNA.

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

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Publication details

The article was received on 19 Jun 2006, accepted on 12 Jul 2006 and first published on 27 Jul 2006


Article type: Paper
DOI: 10.1039/B608623C
Phys. Chem. Chem. Phys., 2006,8, 4072-4078

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

    J. Grant Hill, J. A. Platts and H. Werner, Phys. Chem. Chem. Phys., 2006, 8, 4072
    DOI: 10.1039/B608623C

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