Spin-restricted density functional approach to the open-shell problem
Spin-restricted density functional approach to the open-shell problem
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DOI：
10.1016/s0009-2614(98)00364-9
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发表时间：
1998-05-29
影响因子：
2.8
通讯作者：
Shaik, S
中科院分区：
文献类型：
--
作者：
Filatov, M;Shaik, S
将Roothaan的耦合算子技术应用于寻找Kohn-Sham轨道和最小化开壳系统能量的变分过程，推导出开壳系统的单电子方程，用密度泛函向量耦合格式表示。最后的方程采用有限基集Kohn-Sham计算，以适合标准量子化学编码的形式表示。讨论了该理论适用的多胞胎的例子。(C) 1998 Elsevier Science B.V.版权所有
Open-shell one-electron equations are derived by application of Roothaan's coupling operator technique to the variational procedure of finding the Kohn-Sham orbitals and minimizing the energy of an open-shell system, represented within the density functional vector coupling scheme. The final equations are presented in a form suitable for standard quantum-chemical codes using finite basis set Kohn-Sham calculations. Examples of multiplets for which the theory is applicable are discussed. (C) 1998 Elsevier Science B.V. All rights reserved.