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在ＺＩＮＤＯ方法基础上，按完全态求和（ＳＯＳ）公式编制了计算分子二阶非线性光学系数β的程序．研究了（二噻吩［３，２－ｂ：３，２－ｄ］环戊烷－４－亚基）Ｃ６０中的分子轨道相互作用，计算了该分子的电子光谱和二阶非线性光学系数β，前者与实验结果吻合较好，后者属于理论预测性质．
Based on the ZINDO method, a program for calculating the second-order nonlinear optical coefficient β of molecules is compiled according to the complete state summation (SOS) formula. The molecular orbital interactions of (dithieno [3,2-b: 3, 2-d] cyclopentane-4-ylidene) C60 were studied. The electronic spectra of the molecule and the second order nonlinear optical Coefficient β, the former is in good agreement with the experimental results, the latter belongs to the theoretical predictive nature.