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提出了一个用于有机光度显色剂性能研究的通用 PPP 法计算程序,对计算方法与程序结构进行了详细介绍。程序通过引入诱导因子法消除了常见的自洽迭代能量振荡现象、采用组态相互作用使光谱数据更接近真实物理体系。经验参数化方案的实现则使结果更为可靠,程序的设计使其对于显色剂分子系列的计算是相当有用和方便的。
A general PPP calculation program for the study of the performance of organic photochromic developers was proposed. The calculation methods and program structure were introduced in detail. The program eliminates the common self-consistent iterative energy oscillations by introducing the inducing factor method, and uses the configuration interaction to bring the spectral data closer to the real physical system. The realization of the parametric scheme makes the result more reliable and the design of the program makes it quite useful and convenient for the calculation of the series of developer molecules.