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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收藏

页码：566 / 570

页数：5

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