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.
%0 Journal Article
%1 Hill2006
%A Hill, J. Grant
%A Platts, James A.
%A Werner, Hans Joachim
%D 2006
%J Phys. Chem. Chem. Phys.
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 35
%P 4072–4078
%R 10.1039/b608623c
%T Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
%U http://dx.doi.org/10.1039/b608623c
%V 8
%X 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.
@article{Hill2006,
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 p-stacked systems such as truncated sections of DNA.},
added-at = {2019-03-01T15:49:43.000+0100},
author = {Hill, J. Grant and Platts, James A. and Werner, Hans Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2698df9570dd279ce48445012321b7228/theochem},
doi = {10.1039/b608623c},
interhash = {6d70ea033a8fd89ed0150f28ab49ef9e},
intrahash = {698df9570dd279ce48445012321b7228},
issn = {14639076},
journal = {Phys. Chem. Chem. Phys.},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
number = 35,
pages = {4072–4078},
pmid = {17028695},
timestamp = {2019-03-01T14:49:43.000+0100},
title = {{Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods}},
url = {http://dx.doi.org/10.1039/b608623c},
volume = 8,
year = 2006
}
