A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters,Journal of Computational Chemistry

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A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-11-21 , DOI: 10.1002/jcc.27032
Xiao-Lei Li ₁ , Chao-Ming Li ₁ , Jia-Yi Zhu ₁ , Zhan Zhou ₁ , Qiang Hao ₁ , Chang-Sheng Wang ₁

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The ability to accurately and rapidly evaluate the intermolecular many-body polarization effect of the water system is very important for computer simulations of biomolecule in aqueous. In this paper, a scheme is proposed based on the polarizable dipole–dipole interaction model and used to rapidly estimate the intermolecular many-body polarization effect in water clusters. We use a bond-dipole-based polarization function to evaluate the polarization energy. We regard two OH bonds of a water molecule as two bond-dipoles and set the permanent OH bond-dipole moment of a water molecule to be 1.51 Debye. We estimate the induced OH bond-dipole moment via a simple formula in which only one correction factor is needed. This scheme is then applied to tens of water clusters to calculate the three- and four-body interaction energies. The three-body interaction energies of 93 water clusters produced by our scheme are compared with those produced by the counterpoise-corrected CCSD(T)/aug-cc-pVDZ, MP2/aug-cc-pVDZ, M06-2X/jul-cc-pVTZ methods, by the AMOEBApro13, iAMOEBA, AMOEBA+, AMOEBA+(CF) methods, and by the MB-pol method. The four-body interaction energies of 47 water clusters yielded by our scheme are compared with those yielded by the counterpoise-corrected MP2/aug-cc-pVDZ and M06-2X/ jul-cc-pVTZ methods, by the AMOEBApro13, AMOEBA+, AMOEBA+(CF) methods, and by the MB-pol method. The comparison results show that the scheme proposed in this paper can reproduce the counterpoise-corrected CCSD(T)/aug-cc-pVDZ three-body interaction energies and reproduce the counterpoise-corrected MP2/aug-cc-pVDZ four-body interaction energies both accurately and efficiently. We anticipate the scheme proposed here can be useful for computer simulations of liquid water and aqueous solutions.

中文翻译：

一种快速评价水团簇分子间三体极化效应的方案

能够准确、快速地评价水体系的分子间多体极化效应对于水中生物分子的计算机模拟非常重要。在本文中，提出了一种基于可极化偶极-偶极相互作用模型的方案，用于快速估计水团簇中的分子间多体极化效应。我们使用基于键偶极子的极化函数来评估极化能量。我们把水分子的两个OH键看成两个键偶极子，设水分子的永久OH键偶极矩为1.51德拜。我们估计诱导的 O H键偶极矩通过一个简单的公式得出，其中只需要一个校正因子。然后将该方案应用于数十个水簇以计算三体和四体相互作用能。我们的方案产生的 93 个水簇的三体相互作用能与平衡校正 CCSD(T)/aug-cc-pVDZ、MP2/aug-cc-pVDZ、M06-2X/jul-cc 产生的三体相互作用能进行了比较-pVTZ法、AMOEBApro13、iAMOEBA、AMOEBA+、AMOEBA+(CF)法、MB-pol法。将我们的方案产生的 47 个水簇的四体相互作用能与 AMOEBApro13、AMOEBA+、AMOEBA+ 的平衡校正 MP2/aug-cc-pVDZ 和 M06-2X/jul-cc-pVTZ 方法产生的四体相互作用能进行比较(CF) 方法，并通过 MB-pol 方法。对比结果表明，本文提出的方案能够再现平衡校正后的CCSD(T)/aug-cc-pVDZ三体相互作用能和再现平衡校正后的MP2/aug-cc-pVDZ四体相互作用能既准确又高效。我们预计这里提出的方案可用于液态水和水溶液的计算机模拟。

更新日期：2022-11-21

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