在处理电子激发、反应途径(势能面)和分子解离等问题时,必须考虑电子相关能,组态相互作用是考虑电子相关作用的常规方法。为处理涉及电子相关的分子体系问题,本文将UGCI方法与自行改编后的限制性CNDO程序连接,形成CNDO-UGCI程序。该程序对苯及吡啶等体系的计算结果很好,表明了该方法的可靠性,也表明UGCI方法的有效性。 In dealing with electronic excitation, reaction pathways (potential energy surface) and molecular dissociation and other issues, we must consider the electron energy, configuration interaction is to consider the role of electronic correlation conventional method. In order to deal with the issue of molecular system related to electrons, this paper connects the UGCI method with the self-adapted restricted CNDO program to form CNDO-UGCI program. The program of benzene and pyridine systems such as the results of the calculation is very good, indicating the reliability of the method, but also shows the effectiveness of the UGCI method.