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Comparison of Static and Fluctuating Charge Models for Force-Field Methods Applied to Organic Crystals

机译：应用于有机晶体的力场方法的静电荷模型和波动电荷模型的比较

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摘要

We investigated different charge models in a forcer-field approach for calculating structural data of organic crystals.Charges were calculated according to the Gasteiger and charge equilibration(QEq)methods or were derived from the quantum-mechanical electrostatic potential(ESP).A fluctuating charge model,based on the QEq approach,for describing polarization effects was developed.Different variants of the fluctuating charge model as well as static charges were applied to a test set of 48 organic crystals using the Dreiding force field.On average,the inclusion of crystal field effects with the fluctuating charge model lead to slight improvements over static ESP charges,both in terms of the average error-with respect to experiment-and in terms of the standard deviation.The empirical charge models,Gasteiger and QEq,tend to be less accurate if compared with quantum-mechanically derived charges.
机译：我们用力场方法研究了不同的电荷模型，以计算有机晶体的结构数据。根据Gasteiger和电荷平衡（QEq）方法计算电荷，或者从量子机械静电势（ESP）推导电荷。基于QEq方法，开发了用于描述极化效应的模型。使用Dreiding力场将波动电荷模型的不同变体以及静电荷应用于48个有机晶体的测试集。平均而言，晶体包含波动的电荷模型的场效应导致相对于静态ESP电荷略有改善，无论是在相对于实验的平均误差方面还是在标准偏差方面。经验性的电荷模型，Gasteiger和QEq趋于减少如果与量子机械推导的电荷相比，则更精确。

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