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本文把自洽场迭代的实对角位移公式推广到复数的场合,形成复对角位移公式。在理论上证明了该公式的收敛性,并且当自变量由复数退化为实数时,复对角位移公式就还原为实对角位移公式,从而论证了前者是后者的推广。复对角位移公式已被成功地应用到包括复数FOCK矩阵运算的MNDO/GIAO及INDO/GIAO核磁共振屏蔽常数的理论计算中去。全面收敛的结果表明,这是一种行之有效的解决复矩阵迭代收敛性的方法。
In this paper, the self-consistent field iteration of the real diagonal displacement formula is extended to the complex number of occasions, the formation of complex diagonal displacement formula. The convergence of this formula is theoretically proved, and when the argument is degenerated from complex number to real number, the complex diagonal shift formula is reduced to the real diagonal shift formula, which proves the former is the promotion of the latter. The complex diagonal shift formula has been successfully applied to the theoretical calculations of MNDO / GIAO and INDO / GIAO NMR screening constants including complex FOCK matrix operations. The result of complete convergence shows that this method is an effective method to solve the iterative convergence of complex matrix.