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Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

机译:氢键液体分子动力学的基集叠加误差分析:在甲醇中的应用

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摘要

An efficient protocol is presented to compensate for the basis set superposition error (BSSE) in DFT molecular dynamics (MD) simulations using localized Gaussian basis sets. We propose a classical correction term that can be added a posteriori to account for BSSE. It is tested to what extension this term will improve radial distribution functions (RDFs). The proposed term is pairwise between certain atoms in different molecules and was calibrated by fitting reference BSSE data points computed with the counterpoise method. It is verified that the proposed exponential decaying functional form of the model is valid. This work focuses on hydrogen-bonded liquids, i.e., methanol, and more specific on the intermolecular hydrogen bond, but in principle the method is generally applicable on any type of interaction where BSSE is significant. We evaluated the relative importance of the Grimme-dispersion versus BSSE and found that they are of the same order of magnitude, but with an opposite sign. Upon introduction of the correction, the relevant RDFs, obtained from MD, have amplitudes equal to experiment.
机译:提出了一种有效的协议来补偿使用局部高斯基集的DFT分子动力学(MD)模拟中的基集叠加误差(BSSE)。我们提出了一个经典的校正术语,可以添加一个后验来说明BSSE。已经测试了该术语将以何种扩展来改善径向分布函数(RDF)。拟议的术语是在不同分子中某些原子之间成对进行的,并通过拟合用平衡法计算的参考BSSE数据点进行校准。验证了所提出的模型的指数衰减函数形式是有效的。这项工作的重点是氢键结合的液体(即甲醇),更具体地讲是分子间氢键,但原则上该方法通常适用于BSSE显着的任何类型的相互作用。我们评估了Grimme分散与BSSE的相对重要性,发现它们的数量级相同,但符号相反。引入校正后,从MD获得的相关RDF的幅度等于实验值。

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