高斯多极模型（GMM）。
Gaussian Multipole Model (GMM).
作者信息
Elking Dennis M, Cisneros G Andrés, Piquemal Jean-Philip, Darden Thomas A, Pedersen Lee G
机构信息
Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709.
出版信息
J Chem Theory Comput. 2010;6(1):190-202. doi: 10.1021/ct900348b.
Abstract
An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer energies, inter-molecular density overlap integrals, and permanent molecular multipole moments with their respective ab initio values. For the case of water, the atomic Gaussian multipole moments Q(lm) are shown to be a smooth function of internal geometry (bond length and bond angle), which can be approximated by a truncated linear Taylor series. In addition, results are given when the Gaussian multipole charge density is applied to a model for exchange-repulsion energy based on the inter-molecular density overlap.
摘要
提出了一种基于电荷密度的静电模型作为未来力场的模型。该模型由一个原子核和每个原子上的单个斯莱特型收缩高斯多极电荷密度组成。高斯多极通过拟合在B3LYP/6 - 31G*和HF/aug - cc - pVTZ理论水平下计算的静电势（ESP）进行，并通过将静电二聚体能量、分子间密度重叠积分和永久分子多极矩与其各自的从头算值进行比较来测试。对于水的情况，原子高斯多极矩Q(lm)被证明是内部几何结构（键长和键角）的平滑函数，其可以通过截断线性泰勒级数近似。此外，给出了将高斯多极电荷密度应用于基于分子间密度重叠的交换排斥能模型时的结果。
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