Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3626551
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Funding
- Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0272]
- Agence Nationale de la Recherche (ANR) [ANR-07-BLAN-0272] Funding Source: Agence Nationale de la Recherche (ANR)
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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 Jurecka et al. [P. Jurecka, J. Sponer, J. Cerny, 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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3626551]
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