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由于分子的非线性光学性质与分子外层电子行为及激发性质密切相关 ,扩散函数对分子的非线性光学极化率计算非常重要 .在ADF程序中的DZP基组基础上缀加扩散函数 ,构造出我们称之为DZP +df的新基组 .通过对 5个模型分子的含频二阶非线性光学极化率的密度泛函理论计算 ,表明新基组可以得出较DZP基组更为准确可靠的结果 ,同时比较ADF程序内置带有扩散函数的大基组 ,计算量大为减少 .
Since the nonlinear optical properties of molecules are closely related to the electronic behavior and excitation properties of molecular outer layers, it is very important to calculate the nonlinear optical polarizabilities of the molecules by the diffusion function. Based on the DZP basis set in the ADF program, a diffusion function is constructed. We call it a new basis set of DZP + df.According to the density functional theory calculations of the second-order nonlinear optical susceptibilities of the five model molecules, it is shown that the new basis set can be more effective than the DZP basis set Accurate and reliable results, while comparing the ADF program built-in with a large base group with a diffusion function, greatly reducing the amount of computation.