本文提出了一个新的迭代公式——对角位移公式,在理论上较严密地证明了该公式的收敛性;在计算实践中对上百个大、小分子(包括一些结构很不合理的分子)均可在15次迭代以内收敛,因而证明了该公式在理论和实践两方面都具有普遍收敛性和良好的数值稳定性。文中计算了国内目前用CNDO方法计算的最大的分子,并对量子生物学著作中提出的因自洽迭代发散而无法计算的ATP分子成功地进行了CNDO计算。 This paper presents a new iterative formula - diagonal displacement formula, in theory, more rigorous proof of convergence of the formula; in the calculation of the practice of hundreds of large and small molecules (including some structurally unreasonable molecules ) Converge within 15 iterations, which proves that the formula has general convergence and good numerical stability in both theory and practice. In this paper, we calculated the largest CNDO molecule calculated by CNDO method in China, and successfully calculated the CNDO of ATP molecules that can not be calculated due to self-consistent iterative divergence proposed in quantum biology works.