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Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations

机译:高斯Geminal和轨道计算中的He Dimer相互作用能

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Nonrelativistic clamped nuclei interaction energies for a pair of helium atoms have been computed using the Gaussian geminal implementation of the coupled cluster theory with single and double excitations (CCSD). Effects of triple and quadruple excitations were subsequently included employing the conventional orbital approach and very large augmented, correlation-consistent bases extended by sets of bond functions. Up to the coupled cluster doubles (CCD) level, the Gaussian geminal expansions provide nearly an order of magnitude better accuracy than orbital expansions even if the latter results are extrapolated. The recommended values of the helium dimer interaction energy are 292.54 ± 0.04 K, -11.009 ± 0.008 K, and -4.619 ± 0.007 K at the interatomic distances equal to 4.0, 5.6, and 7.0 bohr, respectively. The major contributions to the error estimates come from the orbital parts of the calculations beyond the CCSD level.
机译:使用单和双激发(CCSD)耦合簇理论的高斯双生实施,已计算出一对氦原子的非相对论性钳位原子核相互作用能。随后包括三重和四重激发的影响,采用常规的轨道方法,并通过键函数集扩展了非常大的增强的,相关一致的碱基。直到耦合簇双倍(CCD)级别,高斯双星扩展比轨道扩展提供了近一个数量级的准确性,即使后者的结果是外推的。在原子间距等于4.0、5.6和7.0玻尔时,氦二聚物相互作用能的推荐值分别为292.54±0.04 K,-11.009±0.008 K和-4.619±0.007K。误差估计的主要贡献来自CCSD级别以外的计算的轨道部分。

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