【摘要】 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。更多还原

【Abstract】 A general program of PPP method has been proposed for studying the properties of organic photometric reagents.Its algorithm and structure are discussed in detail.The energy-vibrating phenomenon in SCF iterationis eliminated with the help of “induction convergence method” and the spectrometric data are found to closer to the real physical system by using configuration interaction.The empiric parameter approach makes the resultsmore realiable than the conventional method.This program is very usefuland convenient for the calculations of organic photometric reagent series.更多还原