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New correlation factors for explicitly correlated electronic wave functions

机译:明确相关的电子波函数的新相关因子

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摘要

We have investigated the correlation factors exp(-deltar_(12)),r_(12) exp(-deltar_(12)),erfc(deltar_(12)),and r_(12) erfc(deltar_(12)) in place of the linear-r_(12) term for use in explicitly correlated electronic-structure methods.The accuracy obtained with all of these correlation factors is significantly greater than that obtained with the plain correlation factor r_(12).Polarization functions that are more diffuse than those of standard basis sets give even better results.The correlation factor exp(-deltar_(12)) is very close to the optimum correlation factor for helium and outperforms the others.
机译:我们就地研究了相关因子exp(-deltar_(12)),r_(12)exp(-deltar_(12)),erfc(deltar_(12))和r_(12)erfc(deltar_(12))线性r_(12)项在显式相关的电子结构方法中的使用。使用所有这些相关因子获得的精度明显高于使用简单相关因子r_(12)获得的精度。相关系数exp(-deltar_(12))与氦气的最佳相关系数非常接近,并且优于其他参数。

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