...用 Gaussian程序包中的DFr／B3LYP／6-31G（d）方法计算完成的．然后用ZINDO程序进行单电子激发和双 电子激发组态相互作用（SDCI）获得电子激发态的性质．原始ZINDO计算方法仅用单组态相互作 用汹］，但对于三阶非线性极化率y和双光子吸收光谱的正确确定还需要考...
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以基态几何为基础，进行单激发组态相互作用(CIS)计算。
Based on such calculations, the single excited configuration interaction (CIS) method was performed to calculate the excited states related to absorptions.
在此基础上采用单激发态组态相互作用（CIS）方法计算了它们的荧光激发波长及强度，所得结果与实验值变化趋势基本吻合。
On this basis, the electronic spectra have been calculated by a single-excitation configuration interaction(CIS) method. Tie calculated(results) are consistent with experimental values on the whole.
考虑了内壳层电子激发的组态相互作用后，采用R矩阵方法计算了电子碰撞类锂碳离子的共振激发碰撞强度。
The multichannel R-matrix code is employed to compute the collision strengths for electron-impact excitation of pentacid Mg ion.
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