引用本文:
【打印本页】   【HTML】   【下载PDF全文】   查看/发表评论  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 179次   下载 110  
分享到: 微信 更多
Theoretical study on the divergence problems of the single reference perturbation theories
FeiwuChen
作者单位E-mail
FeiwuChen Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China chenfeiwu@ustb.edu.cn 
摘要:
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 increase 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 there exists within the interval of Feenberg parameter 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.
关键词:  Single reference perturation theory, Divergence, Diffuse function, Spin multiplicity, Feenberg transformation
DOI:
分类号:
基金项目:
Theoretical study on the divergence problems of the single reference perturbation theories
FeiwuChen
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 increase 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 there exists within the interval of Feenberg parameter 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