【摘要】 N₂,O₂和P₂等同核双原子分子在从头计算自洽迭代过程中,通常出现两个或两个以上的收敛点.本文通过对基态和最低三重激发态N₂分子算例的研究,阐明了假收敛点出现的原因,提出了假收敛点存在的必要条件,揭示了多收敛点物理实质,为解决假收敛问题提供了理论依据.更多还原

【Abstract】 There are usually two or more than two convergence points in SCF iterative process of ab initio calculations for some homonuclear diatomic molecules such as N₂, O₂, P₂,etc. In this paper through studying ground and lowest triplet excited state N₂, the reason of appearance of false convergence points is interpreted that occupied orbital mismatch inverting the frontier orbital energy level in SCF iteration make Roothaan equation self-consistent in higher energy excited state. The necessary conditions of false convergence points are proposed. The announcement of the physical essence of the false convergence points may offer an important theoretical fundation for solving false convergence problem.更多还原