具有射程分离的闭壳层环耦合双簇理论在弱相互作用下的应用
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
摘要：
我们探讨了不同的变体的随机相位近似（RPA）的相关能量来自闭壳环图近似耦合集群双打理论。我们在范围分离的密度泛函理论中实现了这些变体，即通过将远程随机相位近似与短程密度泛函近似相结合。我们对稀有气体二聚体He_2、Ne_2和Ar_2以及Jurecka等人[Phys. Chem. Chem. Phys. 8，1985（2006）]的S22组的弱相互作用分子复合物进行了测试。这两个最佳变体对应于最初由Szabo和Ostlund提出的变体[J. Chem. Phys. 67，4351（1977）]。与范围分离，他们达到平均绝对误差的平衡相互作用能的S22集约0.4千卡/摩尔，对应于平均绝对百分比误差约4%，与aug-cc-pVDZ基组。
英文摘要：
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 (2006)]. 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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