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MS—X_α自洽场收敛和初始单电子能级确定问题的研究

The Study of Ms-X_αin SCF Iteration and The Starting One-electron Energy Levels Searching
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摘要 本文研究了多重散射波X_α计算的迭代和初始单电子能级确定问题。提出了“动态势混合法”实现加快SCF迭代收敛;提出了“缩小角量子数l”方法以准确确定初始单电子能级。 In this article, the SCF iteration and the starting one-electron energies searching of Multiple Scattering X_αcalculations were investigated. The SCF interation is done by means of the 'dynamic potential mixture' method and the starting one-electron energies searching is done by means of the 'reduce angular momentum quantum number 1' method.
机构地区 贵州大学化学系
出处 《贵州大学学报(自然科学版)》 1991年第3期189-192,共4页 Journal of Guizhou University:Natural Sciences
关键词 自洽场 收敛 单电子能级 MS-Xα Multiple scattering wave X_α, SCF iteration, One-electron energy level
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