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在优化几何构型的基础上 ,对一系列强关联过渡金属化合物 ,采用密度泛函理论方法中各种交换关联势计算了电子偶极矩、一阶光学极化率和一阶光学超极化率 .考虑基组和频率影响 ,对比从头算MP2 ,HF方法及实验值 ,评价了各种交换关联势的计算表现 .在此基础上 ,讨论新的混合密度泛函交换关联势 ,以提高密度泛函理论方法计算含有过渡金属体系非线性光学性质的精度 .
Based on the optimization of geometric configurations, a series of strongly related transition metal compounds were calculated by using the electron-exchange interaction potential of the density functional theory (DFT) method to calculate the electronic dipole moment, first-order optical polarizability and first-order optical hyperpolarization Rate.According to the basis set and the influence of frequency, the computational performance of various exchange-associated potentials is evaluated by comparing ab initio MP2 and HF methods and experimental values.On the basis of this, we discuss the new mixed-density functional (DFT) exchange correlations to improve the density Functional theory method to calculate the nonlinear optical properties of the system containing transition metal.