Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions |
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Authors: | Toulouse Julien Zhu Wuming Savin Andreas Jansen Georg Ángyán János G |
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Institution: | Laboratoire de Chimie The?orique, Universite? Pierre et Marie Curie and CNRS, 75005 Paris, France. julien.toulouse@upmc.fr |
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Abstract: | We explore different variants of the random phase approximation to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated density-functional theory, i.e., by combining the long-range random phase approximations with short-range density-functional approximations. We perform tests on the rare-gas dimers He(2), Ne(2), and Ar(2), and on the weakly interacting molecular complexes of the S22 set of Jurec?ka et al. P. Jurec?ka, J. S?poner, J. C?erny?, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The two best variants correspond to the ones originally proposed by Szabo and Ostlund A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977)]. With range separation, they reach mean absolute errors on the equilibrium interaction energies of the S22 set of about 0.4 kcal/mol, corresponding to mean absolute percentage errors of about 4%, with the aug-cc-pVDZ basis set. |
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