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[求助]
求助如何利用高斯计算小分子如纳米银之间的作用力（附期刊原文）
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下面给出期刊原文的描述： Density functional theory (DFT) calculations of Ag–S and Ag–N interaction To study the interaction between Ag–N and Ag–S, we performed DFT calculations on Ag–NHCH3 and Ag–SCH3. The structures of these molecules are shown in Fig. 1 . Although Ag–NHCH3 and Ag–SCH3 differ from Ag–DDA and Ag–DDT, Ag–N interaction in Ag–DDA and Ag-S interaction in Ag–DDT can be expected to be qualitatively similar to that in Ag–NHCH3 and Ag–SCH3,respectively.For each system, two types of calculations were car-ried out: geometry optimization and frequency calculation.All calculations were conducted in Gaussian03 [24] using the Perdew–Burke–Ernzerhof (PBE) functional [25] with a LANL2DZ basis set. The solvent, cyclohexane was treated using the polarized continuum model. Full geometry optimizations were performed without any constraints. The self-consistent field (SCF) conver-gence was 10 −8a.u., the gradient and energy convergence was 10 −4a.u. and 10−5a.u., respectively. Once the geometry optimiza-tion was complete, to ensure the optimized geometry (structure) was indeed an energetic minimum of the system, frequency calculations were then performed and inspected for imaginary frequencies. These calculations are similar to our previous DFT cal-culations on other systems [26,27] 我的问题： 欲计算下面两个同分异构体与银作用后的能量比较，作用方式是两个氧同时与银表面作用，如何在高斯中计算，希望给出详细做法和结果谢谢！ 链接: http://pan.baidu.com/s/1c08jqY8 密码: vzb9 |
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