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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties
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Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties

机译：基础设定了分子特性的许多身体扩张中的叠加误差

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摘要

The underlying reasons for the poor convergence of the venerated many-body expansion (MBE) for higher-order response properties are investigated, with a particular focus on the impact of basis set superposition errors. Interaction energies, dipole moments, dynamic polarizabilities, and specific rotations are computed for three chiral solutes in explicit water cages of varying sizes using the MBE including corrections based on the site-site function counterpoise (or "full-cluster" basis) approach. In addition, we consider other possible causes for the observed oscillatory behavior of the MBE, including numerical precision, basis set size, choice of density functional, and snapshot geometry. Our results indicate that counterpoise corrections are necessary for damping oscillations and achieving reasonable convergence of the MBE for higher order properties. However, oscillations in the expansion cannot be completely eliminated for chiroptical properties such as specific rotations due to their inherently nonadditive nature, thus limiting the efficacy of the MBE for studying solvated chiral compounds.
机译：研究了对高阶响应性质的丧失多体扩张（MBE）收敛不良收敛的根本原因，特别关注基础集叠加误差的影响。使用MBE包括基于站点现场功能对应（或“全集群”基础）方法的不同尺寸的显式水笼中的三个手平溶质，为三个手平溶质和特定旋转计算了三个手平溶质的相互作用能量，偶极矩，动态偏振和特定旋转。此外，我们考虑其他可能的原因对观察到的MBE振荡行为，包括数值精度，基本集大小，密度函数的选择和快照几何。我们的结果表明，对振荡的振荡是必要的，实现MBE的合理收敛性，以实现更高的订单性能。然而，由于其固有的非增生性质，诸如特定旋转的诸如特定旋转的辐射，因此不能完全消除膨胀中的振荡，从而限制了MBE用于研究溶剂化的手性化合物的功效。

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