A simple orbital basis set for π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems

被引：0
|
作者：
A. B. Zakharov
V. V. Ivanov
机构：
[1] V. N. Karazin Kharkov National University,
来源：
Journal of Structural Chemistry | 2011年 / 52卷
关键词：
polarizability; hyperpolarizability; CCSD method; FCI method;
D O I：
暂无
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学科分类号：
摘要：
Within the theory of coupled clusters, it is proposed to use the orbital basis set of ethylene molecules in the π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems. Test calculations show high accuracy of the method in comparison with the full configuration interaction method.
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页码：645 / 651
页数：6
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