The electron spectroscopic theory of vertical transition method indicates that the excited states calculated by the configuration interaction ( CI) methods correspond to the vertical absorption of the system with the geometry structures of the ground states unchanged. 基于垂直跃迁模型的电子光谱理论,在基态稳定几何结构下,电子吸收能量从基态分子轨道向激发态分子轨道跃迁,对应于体系的垂直吸收过程;
Based on such calculations, the single excited configuration interaction ( CIS) method was performed to calculate the excited states related to absorptions. 以基态几何为基础,进行单激发组态相互作用(CIS)计算。