METHOD OF FREQUENCY-DEPENDENT HYPERPOLARIZABILITY CALCULATION FROM LARGE-SCALE CI MATRICES

被引：10
|
作者：
INOUE, T
IWATA, S
机构：
[1] Department of Chemistry, Faculty of Science and Technology, Keio University, Kohoku, Yokohama, 223
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 167卷 / 06期
关键词：
D O I：
10.1016/0009-2614(90)85470-W
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A method is proposed to evaluate the hyperpolarizability directly from the ab initio CI matrices without diagonalizing them. The method is an extension of that called "the frequency-dependent moment method", which we have developed and applied for frequency-dependent polarizability calculations. © 1990.
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页码：566 / 570
页数：5
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