Overview: Accurate description of low-lying electronic states and potential energy surfaces

被引：0
|
作者：
Hoffmann, MR [1 ]
Dyall, KG
机构：
[1] Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA
[2] Eloret Corp, Sunnyvale, CA 94087 USA
来源：
LOW-LYING POTENTIAL ENERGY SURFACES | 2002年 / 828卷
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D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This paper provides an overview of recent trends in the development of electronic structure theory for the accurate characterization of all, or large regions, of ground and excited potential energy surfaces. Topics include the treatment of dynamical and nondynamical correlation and the calculation of nonadiabatic coupling matrix elements, as arising from spin-orbit coupling and from nuclear motion.
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页码：1 / 8
页数：8
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