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Journal Articles Journal of Chemical Physics Year : 2011

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions

Abstract

We explore different variants of the random phase approximation (RPA) 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 Jurecka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006͒)]. The two best variants correspond to the ones originally proposed by Szabo and 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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Dates and versions

hal-00612814 , version 1 (31-07-2011)
hal-00612814 , version 2 (31-08-2011)

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Julien Toulouse, Wuming Zhu, Andreas Savin, Georg Jansen, János G. Angyán. Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions. Journal of Chemical Physics, 2011, 135 (8), pp.084119. ⟨10.1063/1.3626551⟩. ⟨hal-00612814v2⟩
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