The impact of basis set superposition error on the structure of ππ dimers
The impact of basis set superposition error on the structure of ππ dimers
复制标题
基组叠加误差对ππ二聚体结构的影响
DOI：
10.1002/qua.22486
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发表时间：
2011
影响因子：
2.2
通讯作者：
G. N. Sastry
中科院分区：
文献类型：
--
作者：
Dolly Vijay;H. Sakurai;G. N. Sastry
分析了基组叠加误差（BSSE）对苯、萘、corannulene和sumanene二聚体的结构和能量的影响。选择 MP2 方法并使用 6-31G、6-31G(d)、6-311+G(d)、cc-pVDZ 和 cc-pVTZ 基组估计效果。对苯二聚体的模型计算表明，BSSE 对 π 堆积二聚体的平衡几何形状的影响似乎相当显着。还研究了较大分子二聚体（例如萘、corannulene 和 sumanene 的二聚体）的计算。讨论了当前观察结果对大分子结构建模的实际意义。 © 2010 Wiley periodicals, Inc. Int J Quantum Chem，2011
The effect of basis set superposition error (BSSE) on the structure and energy of benzene, naphthalene, corannulene, and sumanene dimer has been analyzed. MP2 method was chosen and the effect is estimated using 6-31G, 6-31G(d), 6-311+G(d), cc-pVDZ, and cc-pVTZ basis sets. The model calculations on benzene dimer indicate that the impact of BSSE on the equilibrium geometry of π-stacked dimers appears to be quite significant. Calculations on larger molecular dimers such as the dimers of naphthalene, corannulene, and sumanene are also studied. The practical implication of the current observation on modeling the macromolecular structure is discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011