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Theoretical Study on Divergence Problems of Single Reference Perturbation Theories
Jiang Yi,Zhong-fu Xie,Fei-wu Chen*
Author NameAffiliationE-mail
Jiang Yi Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China  
Zhong-fu Xie Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China  
Fei-wu Chen* Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, China chenfeiwu@ustb.edu.cn 
Abstract:
Divergences of the single reference perturbation theories due to the addition of diffusion basis functions have been investigated for both closed-shell and open-shell molecular systems. It is found that the oscillatory range of perturbation energies of open-shell systems increases as the spin multiplicity of systems changes from 2 to 4. Feenberg transformation is exploited to treat the divergence problems. It is found numerically that within the interval of Feenberg parameter there exists a minimum perturbation order at which the perturbation series become convergent. It is also found for the open-shell systems that the magnitude of the corresponding Feenberg parameter becomes larger as the spin multiplicity of the system of interest changes from 2 to 4.
Key words:  Single reference perturation theory, Divergence, Diffuse function, Spin multiplicity, Feenberg transformation
FundProject:
单参考态微扰理论发散问题的理论研究
易 江,谢忠甫,陈飞武*
摘要:
本文对闭壳层和开壳层分子系统由于加入弥散函数导致的单参考态微扰理论的发散问题进行了深入的研究. 发现对开壳层系统,微扰能量的振幅随体系自旋多重度的增加而增加. 本文利用Feenberg变换来处理微扰理论的发散问题. 通过调节Feenberg 变换的参数λ来加速微扰序列的收敛性. 数值计算表明,存在一个λ值,微扰序列收敛最快. 还发现该λ值随着自旋多重度增加而增加.
关键词:  单参考态微扰理论,发散,弥散函数,自旋多重度,Feen-berg变换
DOI:10.1063/1674-0068/cjcp1904083
分类号: