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Download file# Development of Polarizable Gaussian Model for Molecular
Mechanical Calculations I: Atomic Polarizability Parameterization
To Reproduce *ab Initio* Anisotropy

dataset

posted on 15.01.2019, 00:00 by Junmei Wang, Piotr Cieplak, Ray Luo, Yong DuanA set of atomic polarizability parameters
for a new polarizable
Gaussian model (pGM) has been developed with the goal to accurately
reproduce the polarizability anisotropy, taking advantage of its ability
to attenuate all short-range electrostatic interactions, by fitting
the

*ab initio*molecular polarizability tensors (*A*_{pq}) calculated at the B3LYP/aug-cc-pVTZ level. For comparison, we also rederived the parameters for three Thole models in which the 1–2 (bonded), 1–3 (separated by two bonds), and 1–4 (separated by three bonds) interactions are fully included. The average percent errors (APEs) of molecular polarizability tensors for 4842 molecules or dimers are 2.98, 3.76, 3.28, and 3.82% for the pGM, Thole linear, Thole exponential, and Thole Amoeba models, respectively, with atom-type independent, universal screening factors (USF). The APEs are reduced further to 2.30, 2.69, 2.25, and 2.48% for the four corresponding polarizable models with atom-type dependent, variable screening factors (VSF). It is encouraging that the pGM with variable screening factors achieved APEs of 1.83 for 1155 amino acid analogs, dipeptides, and tetrapeptides, 1.39 for 28 nucleic acid bases, 0.708 for 1464 water clusters, and 1.99 for 85 dimers of water and biological building blocks. Compared to the new set of models, the APEs of the old Thole models that were fitted to isotropic molecular polarizabilities are 8.7% for set A (without the 1–2 and 1–3 interactions) and 6.3% for set D (with the 1–2 and 1–3 interactions) models, respectively. MPAD, a metric of molecular polarization anisotropy difference based on the diagonal terms of molecular polarizability tensors was defined and applied to assess the polarizable models in reproducing the*ab initio*molecular polarization anisotropy. The MPADs are 3.71, 4.70, 4.11, and 4.77% for the pGM, Thole linear, Thole exponential, and Thole Amoeba USF models, respectively. The APEs are reduced further to 2.85, 3.58, 2.90, and 3.15% for the four corresponding VSF models. Thus, the new pGM and Thole models notably improve molecular polarization anisotropy. Since pGM attenuates all short-range electrostatic interactions, its application is expected to improve stability in charge fitting, energy, and force calculations and the accuracy of multibody polarization.## History

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polarizability tensorsThole Amoeba modelsscreening factorspolarization anisotropy differenceinteractionAPEAtomic Polarizability Parameterizationpolarizable modelspGMThole Amoeba USF models1464 water clustersReproduce ab Initio AnisotropyThole modelsB 3LYP levelpolarization anisotropyab initioMPADVSFMolecular Mechanical Calculations